Mrv0541 05061309202D          

 32 35  0  0  0  0            999 V2000
    7.4767    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9197   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -4.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015716

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)

> <INCHI_KEY>
STWHPCOPDBFRNW-UHFFFAOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.3095573850882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
7.6192174196666675

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.79525314456489

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.76379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015716

> <GENERIC_NAME>
Sebiferic acid

$$$$