Mrv1652305221921132D
126129 0 0 1 0 999 V2000
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27.1499 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.5788 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.8644 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.5788 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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25.1566 9.9995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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27.1499 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.5788 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.8644 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB023532
> <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@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[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
> <INCHI_IDENTIFIER>
InChI=1S/C75H137N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h39,41,51-57,59-73,79-82,85-87,89-94H,5-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1
> <INCHI_KEY>
MSUCTRZPJLOZLE-WRSZPMKBSA-N
> <FORMULA>
C75H137N3O26
> <MOLECULAR_WEIGHT>
1496.8948
> <EXACT_MASS>
1495.949031571
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
241
> <JCHEM_AVERAGE_POLARIZABILITY>
170.92302827948146
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(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-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
9.12979024775033
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.112727536318108
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0173193018539797
> <JCHEM_PKA_STRONGEST_BASIC>
2.4704918919817116
> <JCHEM_POLAR_SURFACE_AREA>
471.9000000000002
> <JCHEM_REFRACTIVITY>
381.96329999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(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-hydroxyhexacosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-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>
FDB023532
> <GENERIC_NAME>
Ganglioside GM2 (d18:1/26:0)
$$$$