NP-MRD: Showing NP-Card for n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid (NP0279206)

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Record Information

Version

2.0

Created at

2022-09-09 04:30:53 UTC

Updated at

2022-09-09 04:30:54 UTC

NP-MRD ID

NP0279206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid

Description

120853-14-7, Also known as bistratene b, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid is found in Lissoclinum bistratum. Based on a literature review very few articles have been published on 120853-14-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206302D          

 53 55  0  0  0  0            999 V2000
   -5.0605   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 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  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 34 48  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 28 51  1  0  0  0  0
 51 52  1  0  0  0  0
 12 53  1  0  0  0  0
  7 53  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
  -12.6713    4.2620   -2.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3581    2.9306   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1192    2.6103   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8585    1.2964   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7868    0.4888   -0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4739    0.9441   -0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4016   -0.4470   -0.1760 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2046   -0.3896    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3955   -0.3966    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803   -1.3844    2.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8450   -2.7853    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324   -0.9763    1.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6415    0.2829    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    0.2038    2.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2013    0.1452    3.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    0.1836    2.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    0.2301    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    1.6377    0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7010    2.3177    1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    1.6782   -0.6716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3866    1.0844   -1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.2689   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    2.2346    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    0.1964   -0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -0.9692   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.2468   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -2.3383   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903   -1.3156   -0.3702 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1586   -1.5421   -0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.4741   -0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3793    0.1576   -1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -0.1282   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -1.6527   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -2.0185   -0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5473   -2.7825    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -2.3212    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798   -2.0319   -0.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4443   -3.1643   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901   -0.7578   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8353    0.2212   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    0.0026    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343    1.5133   -0.8349 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3680    1.8714   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    2.4953   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685    3.1918   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    4.2260    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    2.9524   -1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.8879    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    0.6120    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    0.1138    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -1.2182    1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4559   -2.2938    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1081   -0.7992   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7073    4.2608   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1342    2.2056   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3404    3.3268   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0090    1.6993   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9407   -1.2489    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7181   -1.4288    3.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4922   -3.0699    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4218   -2.7769    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0324   -3.5197    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009   -1.8321    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3296    1.1483    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    0.5382    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    0.8017    3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.3680    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -0.2700    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    2.1772    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    1.9652    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    2.8014   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    0.2741   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9507    1.9303   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214    0.7957   -2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.2543    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.9051   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4952    0.4176   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0374   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -1.9624   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -2.6526   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -3.8747    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -2.9496    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -2.9524    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6865   -1.3213    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083   -2.0584    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291   -4.0368   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092206302D          

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 12 53  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0279206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(=O)CC1CCC(C)C(CC(O)=NCC(O)C(C)C(O)=NCCCC2OC3(CCCC(CCC(C)\C=C(/C)C(C)OC(C)=O)O3)CCC2C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H70N2O9/c1-9-12-34(46)24-36-18-16-28(3)39(51-36)25-40(48)44-26-37(47)31(6)41(49)43-22-11-14-38-29(4)19-21-42(53-38)20-10-13-35(52-42)17-15-27(2)23-30(5)32(7)50-33(8)45/h9,12,23,27-29,31-32,35-39,47H,10-11,13-22,24-26H2,1-8H3,(H,43,49)(H,44,48)/b12-9+,30-23+

> <INCHI_KEY>
KMZCFBWHAZZXAJ-JQGVWWMCSA-N

> <FORMULA>
C42H70N2O9

> <MOLECULAR_WEIGHT>
747.027

> <EXACT_MASS>
746.508131842

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.58863615194016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{8-[(4E)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid

> <JCHEM_LOGP>
6.1696902005058

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.606102619583881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3201190877723397

> <JCHEM_PKA_STRONGEST_BASIC>
6.2537073833530865

> <JCHEM_POLAR_SURFACE_AREA>
156.47

> <JCHEM_REFRACTIVITY>
207.93680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{8-[(4E)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.446  22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.676  20.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.446  19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.676  18.108   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.136  18.108   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.446  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.676  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.136  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.366  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.136  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.366  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.676  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.446  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.676  10.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.136  10.106   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -9.446   8.772   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.676   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.366   8.772   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.056   7.438   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.056   4.771   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.264  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.574  -4.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.884  -5.898   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.884  -3.231   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.194  -4.565   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.194  -1.897   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.446  14.107   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   53                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   48   49                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   34   30                                                       
CONECT   49   30   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   28   52                                                  
CONECT   52   51                                                            
CONECT   53   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
Bistratene b	MeSH

Chemical Formula

C₄₂H₇₀N₂O₉

Average Mass

747.0270 Da

Monoisotopic Mass

746.50813 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\C(=O)CC1CCC(C)C(CC(O)=NCC(O)C(C)C(O)=NCCCC2OC3(CCCC(CCC(C)\C=C(/C)C(C)OC(C)=O)O3)CCC2C)O1

InChI Identifier

InChI=1S/C42H70N2O9/c1-9-12-34(46)24-36-18-16-28(3)39(51-36)25-40(48)44-26-37(47)31(6)41(49)43-22-11-14-38-29(4)19-21-42(53-38)20-10-13-35(52-42)17-15-27(2)23-30(5)32(7)50-33(8)45/h9,12,23,27-29,31-32,35-39,47H,10-11,13-22,24-26H2,1-8H3,(H,43,49)(H,44,48)/b12-9+,30-23+

InChI Key

KMZCFBWHAZZXAJ-JQGVWWMCSA-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
Lissoclinum bistratum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Ketal
Fatty amide
Fatty acyl
Oxane
N-acyl-amine
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

4944402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440084

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid (NP0279206)

MOL for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

3D MOL for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

3D SDF for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

3D-SDF for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

PDB for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

3D PDB for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

SMILES for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

INCHI for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

Structure for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)

3D Structure for NP0279206 (n-(3-{8-[(4e)-6-(acetyloxy)-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}propyl)-3-hydroxy-4-[(1-hydroxy-2-{3-methyl-6-[(3e)-2-oxopent-3-en-1-yl]oxan-2-yl}ethylidene)amino]-2-methylbutanimidic acid)