Mrv1652304251822352D          

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M  END
> <DATABASE_ID>
BMDB0002972

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C)C(=O)C1=C(C=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+

> <INCHI_KEY>
KUTXFBIHPWIDJQ-LKUDQCMESA-N

> <FORMULA>
C31H46O3

> <MOLECULAR_WEIGHT>
466.706

> <EXACT_MASS>
466.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.477596829917395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

> <ALOGPS_LOGP>
8.28

> <JCHEM_LOGP>
9.222648346666666

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368148124765553

> <JCHEM_POLAR_SURFACE_AREA>
46.67

> <JCHEM_REFRACTIVITY>
141.68849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1a-methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphtho[2,3-b]oxirene-2,7-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002972

> <GENERIC_NAME>
Vitamin K1 2,3-epoxide

> <SYNONYMS>
(2,3-Epoxyphytyl)menaquinone; 1,4-Naphthoquinone, 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-2,3-Epoxyphylloquinone; 2,3-epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone; 2,3-Epoxyphylloquinone; Naphth[2,3-b]oxirene-2,7-dione, 1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-Phylloquinone oxide; Phylloquinone 2,3-epoxide; Phylloquinone-2,3-epoxide; Vitamin K 2,3-epoxide; Vitamin K epoxide; Vitamin K1 oxide

$$$$