Mrv0541 02241218102D          

 35 39  0  0  0  0            999 V2000
    0.7143   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -2.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    3.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB018148

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)

> <INCHI_KEY>
MVTZJCYINFKILV-UHFFFAOYSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.6832

> <EXACT_MASS>
486.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.317284854513844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.646778915333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485961222514412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.438286549920635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
136.0924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018148

> <GENERIC_NAME>
Melilotigenin

$$$$