NP-MRD: Showing NP-Card for sitostanyl-16:0 (NP0050064)

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Record Information

Version

2.0

Created at

2022-03-17 21:22:38 UTC

Updated at

2022-03-17 21:22:38 UTC

NP-MRD ID

NP0050064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sitostanyl-16:0

Description

Sitostanyl-18:2 Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308141918282D          

 61 64  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  1  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
   -0.3149    5.2618    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
    4.3861    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
 39 56  1  1  0  0  0
 40 57  1  1  0  0  0
 41 58  1  6  0  0  0
 42 59  1  1  0  0  0
 43 60  1  1  0  0  0
 44 61  1  1  0  0  0
M  END


  Mrv1652308141918282D          

 61 64  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  1  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
   -0.3149    5.2618    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
    4.3861    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
 39 56  1  1  0  0  0
 40 57  1  1  0  0  0
 41 58  1  6  0  0  0
 42 59  1  1  0  0  0
 43 60  1  1  0  0  0
 44 61  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050064

> <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@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]4(C)CC[C@]23[H])C1

> <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/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1

> <INCHI_KEY>
TXVXENVDAXNFGF-XISMZNDPSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.171

> <EXACT_MASS>
678.63148188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
89.67330759957633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
15.336404192333331

> <ALOGPS_LOGS>
-8.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0415197124693645

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
213.94270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-06 g/l

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

> <JCHEM_VEBER_RULE>
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      -0.588   9.822   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.108  10.695   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.445  13.314   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.187  12.399   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.949  10.695   0.000  0.00  0.00           H+0
HETATM   61  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   56                                             
CONECT   40   31   35   49   57                                             
CONECT   41   28   43   44   58                                             
CONECT   42   29   37   47   59                                             
CONECT   43   30   41   47   60                                             
CONECT   44   32   41   46   61                                             
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   39                                                            
CONECT   57   40                                                            
CONECT   58   41                                                            
CONECT   59   42                                                            
CONECT   60   43                                                            
CONECT   61   44                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₂O₂

Average Mass

679.1710 Da

Monoisotopic Mass

678.63148 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(CC)C(C)C)[C@@]4(C)CC[C@]23[H])C1

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/h13-14,16-17,36-44H,8-12,15,18-35H2,1-7H3/b14-13-,17-16-/t37-,38-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1

InChI Key

TXVXENVDAXNFGF-XISMZNDPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.31	ALOGPS
logP	15.34	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	213.94 m³·mol⁻¹	ChemAxon
Polarizability	89.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69168396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for sitostanyl-16:0 (NP0050064)

MOL for NP0050064 (sitostanyl-16:0)

3D MOL for NP0050064 (sitostanyl-16:0)

3D SDF for NP0050064 (sitostanyl-16:0)

3D-SDF for NP0050064 (sitostanyl-16:0)

PDB for NP0050064 (sitostanyl-16:0)

3D PDB for NP0050064 (sitostanyl-16:0)

SMILES for NP0050064 (sitostanyl-16:0)

INCHI for NP0050064 (sitostanyl-16:0)

Structure for NP0050064 (sitostanyl-16:0)

3D Structure for NP0050064 (sitostanyl-16:0)