Mrv0541 02241202232D
101105 0 0 1 0 999 V2000
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26.3251 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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100101 2 0 0 0 0
M END
> <DATABASE_ID>
FDB028544
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@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@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C68H122N2O31/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-41(78)40(70-48(81)28-26-24-22-19-14-12-10-8-6-2)36-92-64-56(88)54(86)59(46(34-74)95-64)98-66-57(89)62(101-68(67(90)91)30-42(79)49(69-38(4)77)61(100-68)50(82)43(80)31-71)60(47(35-75)96-66)99-63-39(29-37(3)76)58(52(84)45(33-73)93-63)97-65-55(87)53(85)51(83)44(32-72)94-65/h39-47,49-66,71-75,78-80,82-89H,5-36H2,1-4H3,(H,69,77)(H,70,81)(H,90,91)/t39-,40+,41-,42+,43-,44-,45-,46-,47-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60+,61?,62-,63+,64-,65+,66+,68+/m1/s1
> <INCHI_KEY>
QENJYHSDDMJVTR-UEGOYZRMSA-N
> <FORMULA>
C68H122N2O31
> <MOLECULAR_WEIGHT>
1463.6911
> <EXACT_MASS>
1462.803155196
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
158.1665135465874
> <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)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
0.5362605049999977
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.748133532689511
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8201219707706384
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377556084525
> <JCHEM_POLAR_SURFACE_AREA>
528.5500000000002
> <JCHEM_REFRACTIVITY>
349.2636
> <JCHEM_ROTATABLE_BOND_COUNT>
48
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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>
FDB028544
> <GENERIC_NAME>
Ganglioside GM1 (d18:0/12:0)
$$$$