Mrv1652304202019472D          

 36 40  0  0  1  0            999 V2000
   22.9103  -13.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3473  -14.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1566  -14.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -12.2226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8100  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.1818  -11.8266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0893  -12.2281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0829  -13.0531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5087  -13.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1818  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -10.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6076  -11.0181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7974  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8900  -12.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8100  -11.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3420  -13.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3551  -11.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076  -11.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0051  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4959  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8700   -9.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4529  -12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0954  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5978  -13.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6043  -12.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3551  -10.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6076   -9.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.3551   -9.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2965  -11.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7407  -14.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9486  -14.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1766   -9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5984   -8.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3587  -11.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0853  -13.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3351  -10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  6  0  0  0
  2 31  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  1  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 35  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 36  1  1  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  6  0  0  0
 16 31  1  0  0  0  0
 17 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  1  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002388

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1

> <INCHI_KEY>
NBGQZFQREPIKMG-PONOSELZSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.611351043330934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.581805409666667

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.717109543590162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600246675289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0375461177237444

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.698

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boswellic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002388

> <GENERIC_NAME>
Boswellic acid

> <SYNONYMS>
(3alpha,4beta)-3-hydroxy-Urs-12-en-23-oate; (3alpha,4beta)-3-hydroxy-Urs-12-en-23-oic acid; Beta-boswellic acid

$$$$