Mrv0541 02231220042D          

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M  END
> <DATABASE_ID>
BMDB0004880

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+

> <INCHI_KEY>
KWGVNZWSEWAOMI-OWWNRXNESA-N

> <FORMULA>
C54H101NO18

> <MOLECULAR_WEIGHT>
1052.3756

> <EXACT_MASS>
1051.701865433

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
123.89566429031007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadecanamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.441985536666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210380380602713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763938370753882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
307.01

> <JCHEM_REFRACTIVITY>
272.21760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]octadecanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004880

> <GENERIC_NAME>
Trihexosylceramide (d18:1/18:0)

> <SYNONYMS>
Ceramide trihexoside; D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide; delta-galactosyl-1,4-delta-galactosyl-1,4-delta-glucosylceramide; Fabry glycolipid; Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer; gal-alpha1->4laccer; Ganglioside GL3; Gb3; Globo-N-triaosylceramide; Globotriaosylceramide; Globotriglycosylceramide; Globotriosylceramide; Shiga toxin receptor

$$$$