NP-MRD: Showing NP-Card for 19-O-linoleoylsarcodonin A (NP0005380)

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Record Information

Version

2.0

Created at

2020-12-09 02:38:24 UTC

Updated at

2021-07-15 16:51:50 UTC

NP-MRD ID

NP0005380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-O-linoleoylsarcodonin A

Provided By

NPAtlas

Description

19-O-linoleoylsarcodonin A is found in Sarcodon scabrosus. Based on a literature review very few articles have been published on (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

100102  0  0  0  0            999 V2000
   13.4809   -1.4263   -2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -0.3393   -2.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1133   -0.9570   -2.4831 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9599   -0.0010   -2.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7092    0.5973   -1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4073   -0.5305   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -0.6278    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    0.3398    0.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9938   -0.3712   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.4762    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.1068    1.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5168    1.1090    1.7256 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3215    1.7207    3.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2211    2.7263    3.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8532    2.1685    2.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.0613    3.7634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8479    0.4927    3.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9534   -0.0924    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -0.1503    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.6130    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7669   -0.4680    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -0.0663    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -0.5337   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1467   -2.6709   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016   -2.2340   -3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -3.3167   -4.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2386   -4.4997   -3.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389   -0.9266   -3.9711 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5863   -0.1048   -3.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584    0.3733   -1.8874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9172   -0.0985   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461    1.7521   -1.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4763    1.7851    0.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1684    1.3298    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0444    2.2839    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    1.0625    2.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5342    0.3866    1.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2244   -2.1707   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4788   -1.9753   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6803    0.4357   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430    0.0316   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2239   -1.3112   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6937    1.0155   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.3542   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -1.3196   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0717   -0.8305   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.0289    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6382    0.5395    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8675    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    2.2611    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.9718    3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    3.6138    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.0882    4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    3.0096    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.9372    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.2150    3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    1.4081    4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1079    0.6549   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0085   -1.1794   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    2.2943   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   13.4809   -1.4263   -2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7092    0.5973   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118023D          

100102  0  0  0  0            999 V2000
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 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 24  1  0  0  0  0
 39 25  1  0  0  0  0
 35 26  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
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 41 97  1  0  0  0  0
 41 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(C([H])=O)=C([H])C([H])=C2C3=C(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h9-10,12-13,21-22,28,30,34,40H,5-8,11,14-20,23-27,29H2,1-4H3/b10-9-,13-12-/t30-,34+,37-,38-/m1/s1

> <INCHI_KEY>
BZWGMCWZXRKRBF-JZSWCJGMSA-N

> <FORMULA>
C38H58O4

> <MOLECULAR_WEIGHT>
578.878

> <EXACT_MASS>
578.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6197511347275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
9.23

> <JCHEM_LOGP>
8.841523467333339

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.548378389136381

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9963392925917463

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
179.26600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   13.4809   -1.4263   -2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -0.3393   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -0.9570   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1853    0.3398    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5168    1.1090    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.7207    3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8532    2.1685    2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.0613    3.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  8  9  1  0
  9 10  2  0
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 13 14  1  0
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 39 40  1  6
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 41 42  1  0
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 39 25  1  0
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  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
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 13 64  1  0
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 17 72  1  0
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 21 74  1  0
 21 75  1  0
 22 76  1  6
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 23 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  6
 34 86  1  0
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 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.481  -1.426  -2.148  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.419  -0.339  -2.078  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.113  -0.957  -2.483  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.960  -0.001  -2.467  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.709   0.597  -1.075  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.407  -0.531  -0.180  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.280  -0.628   0.459  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.185   0.340   0.380  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.994  -0.371  -0.123  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.874  -0.476   0.529  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.673   0.107   1.852  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.517   1.109   1.726  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.321   1.721   3.085  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.221   2.726   3.161  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.853   2.168   2.819  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.502   1.061   3.763  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.848   0.493   3.475  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.953  -0.092   2.126  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.015  -0.150   1.303  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.169  -0.613   1.741  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.428  -1.189   0.516  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.941  -1.660   0.466  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.969  -2.644   1.615  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.767  -0.468   0.767  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.833  -0.066   0.113  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.609  -0.534  -1.026  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.510  -1.849  -1.099  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.147  -2.671  -2.130  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.602  -2.234  -3.318  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.188  -3.317  -4.125  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.239  -4.500  -3.718  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.639  -0.927  -3.971  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.967   0.204  -3.270  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.586  -0.105  -3.257  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.458   0.373  -1.887  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.917  -0.099  -1.807  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.446   1.752  -1.357  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.476   1.785   0.175  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.168   1.330   0.662  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.044   2.284   0.198  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.939   1.063   2.102  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.534   0.387   1.987  0.00  0.00           C+0
HETATM   43  H   UNK     0      13.224  -2.171  -2.928  0.00  0.00           H+0
HETATM   44  H   UNK     0      14.493  -1.009  -2.370  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.479  -1.975  -1.174  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.680   0.436  -2.826  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.443   0.032  -1.036  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.850  -1.855  -1.886  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.224  -1.311  -3.522  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.044  -0.551  -2.734  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.119   0.856  -3.157  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.694   1.016  -0.730  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.958   1.354  -1.210  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.193  -1.320  -0.055  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.129  -1.509   1.113  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.340   1.193  -0.316  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.066   0.809   1.380  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.072  -0.831  -1.101  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.002  -1.029   0.094  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.513   0.508   2.380  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.287  -0.748   2.506  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.638   0.540   1.377  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.786   1.867   0.966  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.271   2.261   3.327  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.182   0.972   3.871  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.393   3.614   2.509  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.173   3.088   4.206  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.131   3.010   3.025  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.764   1.937   1.766  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.243   0.215   3.681  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.597   1.408   4.828  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.107  -0.270   4.272  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.653   1.275   3.623  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.258  -0.456  -0.290  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.778  -2.067   0.354  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.951  -2.055  -0.527  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.263  -3.492   1.440  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.989  -3.039   1.794  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.617  -2.128   2.526  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.000  -2.329  -0.325  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.266  -3.718  -1.942  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.586  -3.087  -5.094  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.687  -0.651  -4.302  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.106  -1.053  -4.964  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.153   1.120  -3.870  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.108   0.655  -3.719  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.430   0.298  -2.678  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.375   0.379  -0.892  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.008  -1.179  -1.623  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.569   2.294  -1.695  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.362   2.279  -1.750  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.347   1.301   0.605  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.559   2.886   0.416  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.277   1.721  -0.340  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.564   2.692   1.129  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.455   3.156  -0.355  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.871   1.941   2.742  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.634   0.278   2.443  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.393  -0.284   2.850  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.735   1.075   1.888  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56   57                                             
CONECT    9    8   10   58                                                  
CONECT   10    9   11   59                                                  
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   15   17   70   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   74   75                                             
CONECT   22   21   23   24   76                                             
CONECT   23   22   77   78   79                                             
CONECT   24   22   25   42                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   80                                                  
CONECT   28   27   29   81                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   82                                                  
CONECT   31   30                                                            
CONECT   32   29   33   83   84                                             
CONECT   33   32   34   35   85                                             
CONECT   34   33   86                                                       
CONECT   35   33   36   37   26                                             
CONECT   36   35   87   88   89                                             
CONECT   37   35   38   90   91                                             
CONECT   38   37   39   92   93                                             
CONECT   39   38   40   41   25                                             
CONECT   40   39   94   95   96                                             
CONECT   41   39   42   97   98                                             
CONECT   42   41   24   99  100                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   13.4809   -1.4263   -2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -0.3393   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -0.9570   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599   -0.0010   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.5973   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4073   -0.5305   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -0.6278    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    0.3398    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -0.3712   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -0.4762    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.1068    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    1.1090    1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.7207    3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    2.7263    3.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    2.1685    2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.0613    3.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479    0.4927    3.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -0.0924    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -0.1503    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.6130    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -1.1891    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -1.6604    0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9694   -2.6444    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.4680    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330   -0.0663    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -0.5337   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098   -1.8487   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -2.6709   -2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016   -2.2340   -3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -3.3167   -4.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2386   -4.4997   -3.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6389   -0.9266   -3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667    0.2035   -3.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5863   -0.1048   -3.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4584    0.3733   -1.8874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9172   -0.0985   -1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4461    1.7521   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    1.7851    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684    1.3298    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0444    2.2839    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9392    1.0625    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    0.3866    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244   -2.1707   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4930   -1.0091   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -1.9753   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6803    0.4357   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4430    0.0316   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -1.8548   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2239   -1.3112   -3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0437   -0.5509   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1187    0.8559   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    1.0155   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.3542   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930   -1.3196   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293   -1.5087    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398    1.1929   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.8094    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -0.8305   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.0289    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    0.5077    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7481    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.5395    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8675    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    2.2611    3.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    0.9718    3.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    3.6138    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    3.0882    4.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    3.0096    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    1.9372    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.2150    3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    1.4081    4.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -0.2702    4.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    1.2746    3.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.4561   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -2.0665    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9508   -2.0547   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -3.4924    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -3.0390    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -2.1284    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0004   -2.3295   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2665   -3.7182   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859   -3.0866   -5.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6874   -0.6513   -4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1059   -1.0529   -4.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1528    1.1200   -3.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.6549   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4298    0.2978   -2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3746    0.3791   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0085   -1.1794   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692    2.2943   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3620    2.2793   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471    1.3009    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5595    2.8863    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.7208   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637    2.6918    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    3.1562   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.9408    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343    0.2784    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.2837    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    1.0745    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 42100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(3AR,5ar,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3ah,4H,5H,5ah,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₈H₅₈O₄

Average Mass

578.8780 Da

Monoisotopic Mass

578.43351 Da

IUPAC Name

(2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H-cyclohepta[e]inden-1-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](C)C1=C2C3=CC=C(C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1)C=O

InChI Identifier

InChI=1S/C38H58O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(41)42-29-30(2)32-23-24-37(3)25-26-38(4)33(36(32)37)22-21-31(28-39)27-34(38)40/h9-10,12-13,21-22,28,30,34,40H,5-8,11,14-20,23-27,29H2,1-4H3/b10-9-,13-12-/t30-,34+,37-,38-/m1/s1

InChI Key

BZWGMCWZXRKRBF-JZSWCJGMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcodon scabrosus	NPAtlas	15215604

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	9.23	ALOGPS
logP	8.84	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	179.27 m³·mol⁻¹	ChemAxon
Polarizability	70.62 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA006907

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 19-O-linoleoylsarcodonin A (NP0005380)

MOL for NP0005380 (19-O-linoleoylsarcodonin A)

3D MOL for NP0005380 (19-O-linoleoylsarcodonin A)

3D SDF for NP0005380 (19-O-linoleoylsarcodonin A)

3D-SDF for NP0005380 (19-O-linoleoylsarcodonin A)

PDB for NP0005380 (19-O-linoleoylsarcodonin A)

3D PDB for NP0005380 (19-O-linoleoylsarcodonin A)

SMILES for NP0005380 (19-O-linoleoylsarcodonin A)

INCHI for NP0005380 (19-O-linoleoylsarcodonin A)

Structure for NP0005380 (19-O-linoleoylsarcodonin A)

3D Structure for NP0005380 (19-O-linoleoylsarcodonin A)