Mrv1652305221921122D
149153 0 0 1 0 999 V2000
-11.4315 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 19.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1636 19.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6921 18.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2848 17.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 17.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5992 18.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 19.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6939 19.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8797 18.8847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7545 17.9072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2888 16.9887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3171 17.4775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 18.2527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9420 17.7640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1012 16.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8474 16.8455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2881 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6315 17.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 16.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 15.2625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6888 18.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8151 16.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 17.9662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5369 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4117 18.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 17.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0689 18.8847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 19.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5063 19.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 19.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0366 18.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 16.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 16.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5652 16.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4032 17.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 19.2037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3454 16.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0972 15.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4440 17.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1901 16.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 19.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2242 18.5392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1295 17.6207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 18.1094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4723 17.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 16.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 16.7022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 16.6539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0765 16.4054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1413 16.0377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
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10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
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27 26 1 0 0 0 0
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50 3 1 4 0 0 0
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90 45 1 0 0 0 0
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94 50 1 0 0 0 0
95 51 1 0 0 0 0
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54 97 1 1 0 0 0
55 98 1 1 0 0 0
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57100 1 1 0 0 0
62101 1 4 0 0 0
66102 1 6 0 0 0
67103 1 1 0 0 0
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113 49 1 0 0 0 0
79113 1 6 0 0 0
114 58 1 0 0 0 0
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79148 1 1 0 0 0
80149 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023519
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C84H148N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(101)88-53(54(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-113-79-71(107)70(106)73(60(47-92)115-79)117-80-72(108)77(74(61(48-93)116-80)118-78-65(87-52(5)96)69(105)67(103)58(45-90)114-78)122-84(82(111)112)43-56(99)64(86-51(4)95)76(121-84)68(104)59(46-91)119-83(81(109)110)42-55(98)63(85-50(3)94)75(120-83)66(102)57(100)44-89/h20-21,38,40,53-61,63-80,89-93,97-100,102-108H,6-19,22-37,39,41-49H2,1-5H3,(H,85,94)(H,86,95)(H,87,96)(H,88,101)(H,109,110)(H,111,112)/t53-,54+,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74-,75?,76?,77+,78-,79+,80-,83+,84-/m0/s1
> <INCHI_KEY>
NWBZYNQCPKLRGN-HDEZJTEBSA-N
> <FORMULA>
C84H148N4O34
> <MOLECULAR_WEIGHT>
1758.0803
> <EXACT_MASS>
1756.997497904
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
270
> <JCHEM_AVERAGE_POLARIZABILITY>
192.52653292456534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracos-15-en-1-ylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.11
> <JCHEM_LOGP>
6.075101911823842
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1922810254659035
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.685618605458814
> <JCHEM_PKA_STRONGEST_BASIC>
2.188780509429526
> <JCHEM_POLAR_SURFACE_AREA>
620.9400000000003
> <JCHEM_REFRACTIVITY>
434.67089999999956
> <JCHEM_ROTATABLE_BOND_COUNT>
61
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxytetracos-15-en-1-ylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023519
> <GENERIC_NAME>
Ganglioside GD2 (d18:1/24:1(15Z))
$$$$