Mrv1652303102016462D          

 28 29  0  0  1  0            999 V2000
   11.1953  -12.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098  -12.7755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6243  -12.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243  -11.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388  -11.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388  -10.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532   -9.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243   -9.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243   -9.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098  -10.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098  -13.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243  -14.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243  -14.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388  -15.2505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6243  -15.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513  -14.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5763  -14.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888  -15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8138  -15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -14.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -15.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513  -15.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8138  -16.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888  -16.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5763  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5763  -15.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513  -15.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095957

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](CCCC(C)C(O)=O)CCC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16?,24-/m0/s1

> <INCHI_KEY>
CUGVBZDXUTZXJO-GCIQOJCMSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.156150959491015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
7.378148920666668

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178810155162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793180837479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614901836805

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
114.11279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095957

> <GENERIC_NAME>
9'-Carboxy-alpha-chromanol

$$$$