Mrv0541 02251205002D
161166 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB028469
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(CO)O[C@@]([H])(O[C@]4([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O[C@@]3(C[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@]2([H])CC(C)=O)[C@]1([H])O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C89H155N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(107)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-72(113)71(112)76(62(47-97)123-83)126-85-74(115)81(131-89(87(118)119)42-57(104)66(91-52(5)101)79(129-89)68(109)59(106)44-94)77(63(48-98)124-85)127-82-53(40-50(3)99)75(69(110)60(45-95)121-82)125-84-73(114)80(70(111)61(46-96)122-84)130-88(86(116)117)41-56(103)65(90-51(4)100)78(128-88)67(108)58(105)43-93/h20-21,36,38,53-63,65-85,93-98,102-106,108-115H,6-19,22-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,107)(H,116,117)(H,118,119)/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77+,78?,79?,80+,81-,82+,83-,84+,85+,88+,89+/m1/s1
> <INCHI_KEY>
NQDQXWSCFDFFRA-KXHCPGHMSA-N
> <FORMULA>
C89H155N3O39
> <MOLECULAR_WEIGHT>
1891.1797
> <EXACT_MASS>
1890.023772233
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
203.99933186033888
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.88
> <JCHEM_LOGP>
2.011777355000002
> <ALOGPS_LOGS>
-4.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.144349716543318
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5411132010091304
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
457.62409999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
63
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(docos-13-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028469
> <GENERIC_NAME>
Ganglioside GD1a (d18:1/22:1(13Z))
$$$$