Np mrd loader

Showing NP-Card for Stigmasteryl stearate (NP0049908)

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Record Information
Version2.0
Created at2022-03-17 21:20:02 UTC
Updated at2022-03-17 21:20:02 UTC
NP-MRD IDNP0049908
Secondary Accession NumbersNone
Natural Product Identification
Common NameStigmasteryl stearate
DescriptionStigmasteryl stearate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Stigmasteryl stearate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049908 (Stigmasteryl stearate)


  Mrv0541 02241221562D          

 49 52  0  0  0  0            999 V2000
    6.2662   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8714    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7289   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4435   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1581   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  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
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
Download

3D MOL for NP0049908 (Stigmasteryl stearate)

Download
3D SDF for NP0049908 (Stigmasteryl stearate)

  Mrv0541 02241221562D          

 49 52  0  0  0  0            999 V2000
    6.2662   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8714    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5877   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7289   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4435   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1581   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8714   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  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
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  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  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+

> <INCHI_KEY>
OCCJRXYEZCKHHI-OCEACIFDSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.1528

> <EXACT_MASS>
678.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.0022911492659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
15.292746367666672

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
213.67610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049908 (Stigmasteryl stearate)
Download
PDB for NP0049908 (Stigmasteryl stearate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      11.697  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.161  -1.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.067  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.161   0.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.639   2.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.548   3.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.700  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.700  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.366  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.032  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.032  -3.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.366  -4.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.700  -3.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.031  -4.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.365  -3.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.365  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.031  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.031   0.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.365   1.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.697   0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.858   1.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.142   2.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.232   1.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.718   1.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.118   3.294   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.028   4.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.408  -0.769   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.805   0.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.293   1.116   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.701  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.367  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.367  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.035  -4.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.299  -3.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.633  -4.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.964  -3.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.298  -4.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.632  -3.612   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.964  -4.382   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.298  -3.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.629  -4.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.963  -3.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.297  -4.382   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.628  -3.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.962  -4.382   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.294  -3.612   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.628  -4.382   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.962  -3.612   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -20.293  -4.382   0.000  0.00  0.00           C+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    4   19   21                                             
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

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3D PDB for NP0049908 (Stigmasteryl stearate)
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SMILES for NP0049908 (Stigmasteryl stearate)
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C
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INCHI for NP0049908 (Stigmasteryl stearate)
InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+
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Synonyms
ValueSource
Stigmasteryl stearic acidGenerator
Chemical FormulaC47H82O2
Average Mass679.1528 Da
Monoisotopic Mass678.63148 Da
IUPAC Name14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate
Traditional Name14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate
CAS Registry Number23838-16-6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C
InChI Identifier
InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+
InChI KeyOCCJRXYEZCKHHI-OCEACIFDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pimpinella anisumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • C24-propyl-sterol-skeleton
    • 

  • Steroid ester
    • 

  • Steroid
    • 

  • Delta-5-steroid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.83ALOGPS
logP15.29ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity213.68 m³·mol⁻¹ChemAxon
Polarizability90 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021692  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13828744  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available