Mrv0541 02231220042D          

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M  END
> <DATABASE_ID>
BMDB0004887

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C61H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-49(67)62-44(45(66)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h36,38,44-48,50-61,63-66,68-74H,3-35,37,39-43H2,1-2H3,(H,62,67)/b38-36+

> <INCHI_KEY>
KTCNLGUVWRZEDW-BSKJHSHCSA-N

> <FORMULA>
C61H115NO18

> <MOLECULAR_WEIGHT>
1150.5617

> <EXACT_MASS>
1149.811415881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
138.13706102815695

> <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]pentacosanamide

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
9.55396619166667

> <ALOGPS_LOGS>
-5.08

> <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>
304.42460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-03 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]pentacosanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004887

> <GENERIC_NAME>
Trihexosylceramide (d18:1/25:0)

> <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

$$$$