NP-MRD: Showing NP-Card for (1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate (NP0242007)

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Record Information

Version

2.0

Created at

2022-09-07 02:12:56 UTC

Updated at

2022-09-07 02:12:57 UTC

NP-MRD ID

NP0242007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate

Description

(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate is found in Goniophlebium mengtzeense. Based on a literature review very few articles have been published on (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204122D          

 51 55  0  0  1  0            999 V2000
   -3.8802    4.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    5.7903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5220    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    6.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    6.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266    7.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    7.8662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3498    8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    7.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6464    8.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    8.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    7.1978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2121    7.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    6.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3488    6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    6.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    5.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1589    4.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9690    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    3.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    5.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0015    5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    5.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5415    5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    7.0418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6336    6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 16 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 11 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
  -11.3416   -4.1171    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7429   -3.3804    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9682   -3.8034    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1044   -2.1334    1.5712 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0028   -0.9527    1.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2820   -0.2399    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6875   -1.9202    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4159   -1.3710   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9848   -1.2499   -0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1321   -0.7626   -2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1719   -0.3433    0.1713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8673   -0.9379    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366   -0.7795    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562    0.4125    0.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6977    1.6114    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    0.5798    0.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0139    1.5176    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.3636    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.1575    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2822    2.2522    0.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8023    3.4660    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    2.3768   -1.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5828    1.2247   -1.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.3002   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.4736   -2.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    0.0961   -2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134   -0.2605   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    0.8569   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.4594    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3613    1.5386    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    1.9019   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    0.7062   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623    1.1545   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459    1.2050   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    0.8159   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8591    0.3624    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587   -0.8505    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143   -1.9484    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1981   -2.3377    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6714   -1.8708   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167   -3.0272   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    2.4727   -2.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.7530   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.7257   -0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1191    0.3706   -1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    1.0972   -0.7597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3918    1.6835   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    0.9174   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.1249   -0.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1447   -1.3938   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4999   -3.9842   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9408   -5.0388   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9843   -3.3755    2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9337   -4.9214    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8735   -3.5347    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8486   -0.2835   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3861   -1.2893   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6459    0.6399    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606   -0.4043    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217   -2.0247    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0486    2.0617    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582    1.4028    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2815    1.1756    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0366    1.8537    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0302   -0.7586   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    0.1415   -3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0093    1.7875   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    1.1160   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    0.2593    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708   -0.4545    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9259    1.1366    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    2.4351    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072204122D          

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M  END
> <DATABASE_ID>
NP0242007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3[C@@H]1C)[C@H](C)CC[C@@H](CC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h11-12,14-15,17-18,38-44H,3,9-10,13,16,19-36H2,1-2,4-8H3/b12-11-,15-14-,18-17-/t38-,39+,40-,41-,42+,43+,44+,46-,47+,48-,49+/m1/s1

> <INCHI_KEY>
NEMKCCCNNCWKOA-RGEBNAESSA-N

> <FORMULA>
C49H80O2

> <MOLECULAR_WEIGHT>
701.177

> <EXACT_MASS>
700.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.68344070106866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_LOGP>
14.683609223333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042111015245454

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
221.8554

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.243   8.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.314   9.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.786   9.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.913  10.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.441  10.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.040  12.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.984  12.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.583  13.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.654  14.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.253  16.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.126  14.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.073  15.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.679  14.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.869  13.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.396  13.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.861  12.272   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.651  12.563   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.659  11.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.155   9.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.163   8.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.676   9.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.659   7.324   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.180   6.451   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.188   5.287   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.684   7.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.196   8.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.700   9.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.212   9.943   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.220   8.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.716   7.324   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.725   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.220   4.705   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.229   3.541   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.741   3.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.749   2.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.261   2.959   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.765   4.414   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.278   4.705   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.782   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.774   7.324   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.278   8.779   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.147   7.033   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.861   8.197   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.357   9.652   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.869   9.361   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.365  10.817   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.878  10.525   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.886  11.690   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.382  13.145   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.916  13.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   50                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   50                                             
CONECT   15   14                                                            
CONECT   16   14   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   22   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   19   46   47                                             
CONECT   46   45   47                                                       
CONECT   47   46   16   45   48                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   11   14   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-Ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid	Generator

Chemical Formula

C₄₉H₈₀O₂

Average Mass

701.1770 Da

Monoisotopic Mass

700.61583 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3[C@@H]1C)[C@H](C)CC[C@@H](CC)C(C)=C

InChI Identifier

InChI=1S/C49H80O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h11-12,14-15,17-18,38-44H,3,9-10,13,16,19-36H2,1-2,4-8H3/b12-11-,15-14-,18-17-/t38-,39+,40-,41-,42+,43+,44+,46-,47+,48-,49+/m1/s1

InChI Key

NEMKCCCNNCWKOA-RGEBNAESSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Goniophlebium mengtzeense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Octadecanoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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

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

163030879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate (NP0242007)

MOL for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D MOL for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D SDF for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D-SDF for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

PDB for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D PDB for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

SMILES for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

INCHI for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

Structure for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)

3D Structure for NP0242007 ((1s,3r,6s,7s,8s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl (9z,12z,15z)-octadeca-9,12,15-trienoate)