Mrv1652305221920512D
137141 0 0 1 0 999 V2000
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14.2894 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.0026 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9585 12.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.5749 16.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1800 10.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.7086 13.2173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7515 13.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4888 12.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 14.0250 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
12.1460 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3335 12.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2729 11.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6157 12.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1783 12.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.4315 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.7184 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2848 13.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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75137 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022257
> <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)CCCCCCCCCCCCCCCCCCC)[C@@]([H])(O)C=CCCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1
> <INCHI_KEY>
WHRNXVBQVRYAKH-SQGIALFNSA-N
> <FORMULA>
C77H139N3O30
> <MOLECULAR_WEIGHT>
1586.9297
> <EXACT_MASS>
1585.944340123
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
177.58197875650495
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]icos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.77
> <JCHEM_LOGP>
6.685590668529684
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.108202258732679
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.998948295345057
> <JCHEM_PKA_STRONGEST_BASIC>
2.3797940930387838
> <JCHEM_POLAR_SURFACE_AREA>
530.8200000000003
> <JCHEM_REFRACTIVITY>
394.4288999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.98e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]icos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-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>
FDB022257
> <GENERIC_NAME>
N-Glycoloylganglioside GM1
$$$$