Mrv0541 05041402412D          

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M  END
> <DATABASE_ID>
DB03426

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(CO[C@]1([H])O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1

> <INCHI_KEY>
LDQFLSUQYHBXSX-HXXRYREZSA-N

> <FORMULA>
C51H96O15

> <MOLECULAR_WEIGHT>
949.2989

> <EXACT_MASS>
948.674922402

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1579284456671022e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
114.03255566201932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
10.239697150666668

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.1299999999999

> <JCHEM_REFRACTIVITY>
250.9295000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03426

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Digalactosyl Diacyl Glycerol (Dgdg)

$$$$