Mrv0541 02241202382D
169176 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
FDB028607
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[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@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=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](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)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(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C109H189N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-74(135)114-60(61(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)53-154-99-86(143)85(142)90(72(51-121)157-99)160-101-88(145)97(91(73(52-122)158-101)161-98-59(40-54(3)123)89(81(138)68(47-117)155-98)159-100-87(144)96(82(139)69(48-118)156-100)168-108(104(150)151)43-64(131)76(111-56(5)125)93(165-108)80(137)67(134)46-116)169-109(105(152)153)44-65(132)78(113-58(7)127)95(167-109)84(141)71(50-120)163-107(103(148)149)42-63(130)77(112-57(6)126)94(166-107)83(140)70(49-119)162-106(102(146)147)41-62(129)75(110-55(4)124)92(164-106)79(136)66(133)45-115/h59-73,75-101,115-122,128-134,136-145H,8-53H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,135)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/t59-,60+,61-,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92?,93?,94?,95?,96+,97-,98+,99-,100+,101+,106-,107-,108+,109+/m1/s1
> <INCHI_KEY>
VXMSRMPRWVALSI-VWFXNOPZSA-N
> <FORMULA>
C109H189N5O55
> <MOLECULAR_WEIGHT>
2449.6675
> <EXACT_MASS>
2448.214605283
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
258.6114730078023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
34
> <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-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-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>
0.39
> <JCHEM_LOGP>
-3.1138920149999993
> <ALOGPS_LOGS>
-3.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.6118510499809493
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1619347183861306
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476120508047368
> <JCHEM_POLAR_SURFACE_AREA>
965.2000000000007
> <JCHEM_REFRACTIVITY>
566.8855
> <JCHEM_ROTATABLE_BOND_COUNT>
77
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.99e+00 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-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl]oxy}-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>
FDB028607
> <GENERIC_NAME>
Ganglioside GQ1c (d18:0/20:0)
$$$$