Mrv1652305221921072D
107109 0 0 1 0 999 V2000
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2.1434 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2868 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.9773 21.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7171 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.1460 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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65107 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023451
> <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])(CO)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)[C@]1([H])O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C67H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h38,40,48-53,55-65,70-72,74-76,78-82H,4-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/t48-,49+,50-,51+,52+,53+,55+,56+,57-,58+,59?,60+,61+,62?,63-,64+,65-,67-/m0/s1
> <INCHI_KEY>
KUZGBHWLNZXNOA-WXFVBWONSA-N
> <FORMULA>
C67H124N2O21
> <MOLECULAR_WEIGHT>
1293.7023
> <EXACT_MASS>
1292.86965904
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
152.45479617176466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
5.65
> <JCHEM_LOGP>
10.409846471610912
> <ALOGPS_LOGS>
-4.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.349564611584274
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0638042350267387
> <JCHEM_PKA_STRONGEST_BASIC>
2.50895711689865
> <JCHEM_POLAR_SURFACE_AREA>
380.3900000000001
> <JCHEM_REFRACTIVITY>
337.92699999999974
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,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}-3,5-dihydroxy-6-(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>
FDB023451
> <GENERIC_NAME>
Ganglioside GM3 (d18:1/26:0)
$$$$