Np mrd loader

Showing NP-Card for campestanyl-16:0 (NP0050062)

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Record Information
Version2.0
Created at2022-03-17 21:22:36 UTC
Updated at2022-03-17 21:22:36 UTC
NP-MRD IDNP0050062
Secondary Accession NumbersNone
Natural Product Identification
Common Namecampestanyl-16:0
Description18:2 Sitosterol ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 18:2 Sitosterol ester is considered to be a sterol lipid molecule. 18:2 Sitosterol ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050062 (campestanyl-16:0)


  Mrv1652308141918282D          

 60 63  0  0  1  0            999 V2000
   -8.9563    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2263    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2559    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858    6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    6.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    5.7802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430    6.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    5.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5754    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4964    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0660    3.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457    3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    5.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    5.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    7.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1155    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    6.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38  9  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 27  2  0  0  0  0
 39 35  1  0  0  0  0
 40 31  1  0  0  0  0
 40 35  1  0  0  0  0
 41 28  1  0  0  0  0
 42 29  1  0  0  0  0
 42 37  1  6  0  0  0
 43 30  1  0  0  0  0
 41 43  1  0  0  0  0
 44 32  1  0  0  0  0
 41 44  1  0  0  0  0
 45 24  1  0  0  0  0
 46  6  1  6  0  0  0
 46 33  1  0  0  0  0
 46 39  1  0  0  0  0
 44 46  1  0  0  0  0
 47  7  1  6  0  0  0
 47 34  1  0  0  0  0
 47 42  1  0  0  0  0
 43 47  1  0  0  0  0
 48 45  2  0  0  0  0
 40 49  1  0  0  0  0
 49 45  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 37 54  1  6  0  0  0
 38 55  1  1  0  0  0
 40 56  1  1  0  0  0
 41 57  1  6  0  0  0
 42 58  1  1  0  0  0
 43 59  1  1  0  0  0
 44 60  1  1  0  0  0
M  END
Download

3D MOL for NP0050062 (campestanyl-16:0)

Download
3D SDF for NP0050062 (campestanyl-16:0)

  Mrv1652308141918282D          

 60 63  0  0  1  0            999 V2000
   -8.9563    8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526    7.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    5.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2263    7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6863    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9563    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1462    4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360    4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8207    5.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0353    6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    7.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    7.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6556    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5590    6.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5430    6.1512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5754    6.3532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6857    6.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3856    6.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054    5.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4752    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    5.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257    5.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2052    6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4162    3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1155    5.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    6.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 30 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38  9  1  0  0  0  0
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 41 28  1  0  0  0  0
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 41 43  1  0  0  0  0
 44 32  1  0  0  0  0
 41 44  1  0  0  0  0
 45 24  1  0  0  0  0
 46  6  1  6  0  0  0
 46 33  1  0  0  0  0
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 44 46  1  0  0  0  0
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 50 13  1  0  0  0  0
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 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 37 54  1  6  0  0  0
 38 55  1  1  0  0  0
 40 56  1  1  0  0  0
 41 57  1  6  0  0  0
 42 58  1  1  0  0  0
 43 59  1  1  0  0  0
 44 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O2/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/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
TXNOTJVZNDGTOR-DCBLFMKISA-N

> <FORMULA>
C47H80O2

> <MOLECULAR_WEIGHT>
677.155

> <EXACT_MASS>
676.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
88.86861398723178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
14.930824711000003

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
214.79270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050062 (campestanyl-16:0)
Download
PDB for NP0050062 (campestanyl-16:0)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0     -16.718  16.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.881  11.431   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.925  13.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.592  13.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.169   9.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.933   8.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.586   9.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.222  14.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.532  10.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.214  13.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.718  12.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.710  10.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.214   9.531   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.206   8.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.694   8.658   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.686   7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.173   7.785   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.678  10.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.173  11.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.661  12.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.653  10.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.141  11.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.133  10.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.547  11.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.865  10.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.420  12.732   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.933  13.023   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.749  13.120   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.249  13.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.092   8.367   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.445   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.420   8.658   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.957   9.531   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.596  10.986   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.243  13.022   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.198  10.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.214  11.482   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.084  11.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.100   9.531   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.941  11.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.880  11.585   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.453  12.150   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.437  10.404   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.620  10.404   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.925  10.113   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.461  10.986   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.116  11.859   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.612   9.240   0.000  0.00  0.00           O+0
HETATM   50  H   UNK     0     -17.727   9.240   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -15.710   6.912   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0     -13.190   6.039   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -10.165   6.621   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.517   9.994   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.184   9.943   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.108  10.695   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.445  13.314   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.187  12.399   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.949  10.695   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.429  11.568   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8    1   10                                                       
CONECT    9    2   38                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   45                                                       
CONECT   25   26   37                                                       
CONECT   26   25   38                                                       
CONECT   27   28   39                                                       
CONECT   28   27   41                                                       
CONECT   29   30   42                                                       
CONECT   30   29   43                                                       
CONECT   31   33   40                                                       
CONECT   32   34   44                                                       
CONECT   33   31   46                                                       
CONECT   34   32   47                                                       
CONECT   35   39   40                                                       
CONECT   36    3    4   38                                                  
CONECT   37    5   25   42   54                                             
CONECT   38    9   26   36   55                                             
CONECT   39   27   35   46                                                  
CONECT   40   31   35   49   56                                             
CONECT   41   28   43   44   57                                             
CONECT   42   29   37   47   58                                             
CONECT   43   30   41   47   59                                             
CONECT   44   32   41   46   60                                             
CONECT   45   24   48   49                                                  
CONECT   46    6   33   39   44                                             
CONECT   47    7   34   42   43                                             
CONECT   48   45                                                            
CONECT   49   40   45                                                       
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   40                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59   43                                                            
CONECT   60   44                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

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3D PDB for NP0050062 (campestanyl-16:0)
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SMILES for NP0050062 (campestanyl-16:0)
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H]
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INCHI for NP0050062 (campestanyl-16:0)
InChI=1S/C47H80O2/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/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC47H80O2
Average Mass677.1550 Da
Monoisotopic Mass676.61583 Da
IUPAC Name(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H]
InChI Identifier
InChI=1S/C47H80O2/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/h13-14,16-17,27,36-38,40-44H,8-12,15,18-26,28-35H2,1-7H3/b14-13-,17-16-/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChI KeyTXNOTJVZNDGTOR-DCBLFMKISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Octadecanoid
    • 

  • 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 Descriptors
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
logP10.57ALOGPS
logP14.93ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity214.79 m³·mol⁻¹ChemAxon
Polarizability88.87 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24746263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available