Mrv0541 02241219092D          

 37 41  0  0  0  0            999 V2000
   -2.1509    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1509   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4364   -0.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7220    0.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7220   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0075    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7070    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.8544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4215    1.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1359    2.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4215    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -0.7955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    3.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.0158    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 17  1  0  0  0  0
 20 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  6  0  0  0
 13 25  1  6  0  0  0
 10 26  1  1  0  0  0
 12 27  2  0  0  0  0
  7 28  1  6  0  0  0
  5 29  1  6  0  0  0
  6 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 19 34  1  6  0  0  0
 19 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013018

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
MPDGHEJMBKOTSU-PMTKVOBESA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.39138942197758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-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>
5.45

> <JCHEM_LOGP>
6.031328036333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48941909028516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444331881347185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351069321304386

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013018

> <GENERIC_NAME>
beta-Glycyrrhetinic acid

$$$$