Spinasterol-alpha
  Mrv2104 06072104232D          

 31 34  0  0  0  0            999 V2000
    4.3447    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9303    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0613    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -1.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9159   -2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3447   -2.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1735   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.0935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0863    0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -2.7682    0.0000 H   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  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  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
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 14 25  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
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 17 31  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000480

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/s2

> <INCHI_KEY>
JZVFJDZBLUFKCA-UAIKSZAVNA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.690717873924794e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
52.626008311621916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,7S,9aS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
7.482555135333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,7S,9aS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$