NP-MRD: Showing NP-Card for (+)-Aristolochene (NP0012405)

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Record Information

Version

2.0

Created at

2021-01-05 21:47:53 UTC

Updated at

2021-07-15 17:11:40 UTC

NP-MRD ID

NP0012405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Aristolochene

Provided By

NPAtlas

Description

(+)-Aristolochene belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Thus, (+)-aristolochene is considered to be an isoprenoid. (+)-Aristolochene is found in Arabidopsis thaliana, Aristolochia indica , Cinnamomum illicioides, Cymbopogon schoenanthus, Dittrichia graveolens , Dumortiera hirsuta, Laurencia dendroidea, Marsupella emarginata, Nicotiana attenuate, Nicotiana sylvestris, Nicotiana tabacum , Nicotiana tomentosiformis and Penicillium roqueforti. (+)-Aristolochene was first documented in 1981 (PMID: 24420433). Based on a literature review a significant number of articles have been published on (+)-aristolochene (PMID: 34264250) (PMID: 33101231) (PMID: 32955057) (PMID: 32694584) (PMID: 32577964) (PMID: 32399789).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 39 40  0  0  0  0            999 V2000
    3.6787   -1.1736    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.3022   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.1327    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7360    1.6488    0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3468    2.0723    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.2771    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.8762    0.8256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2068    1.2866    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0864   -0.2410    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8493   -0.5600   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9923   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.1617    0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5889   -1.0427    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3551   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2264   -1.3174    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.6387    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4573   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7082   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.0435   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.0599    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.0873    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.9316   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.1137    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.9841    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.8239    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5526   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5859    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.5157    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.7142   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.0669   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0662   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -2.3370   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.6710   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4747    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.7754    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7126    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3306   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.4082   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15  4  1  0  0  0  0
 13  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  1  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6787   -1.1736    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.3022   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.1327    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7360    1.6488    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.0723    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.2771    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.8762    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.2866    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.2410    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.5600   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9923   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.1617    0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5889   -1.0427    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3551   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.3174    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.6387    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4573   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7082   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.0435   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.0599    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.0873    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.9316   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.1137    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.9841    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.8239    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5526   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5859    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.5157    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.7142   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.0669   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0662   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -2.3370   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.6710   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4747    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.7754    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7126    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3306   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.4082   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652306242117083D          

 39 40  0  0  0  0            999 V2000
    3.6787   -1.1736    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.3022   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.1327    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7360    1.6488    0.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3468    2.0723    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.2771    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.8762    0.8256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2068    1.2866    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0864   -0.2410    0.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8493   -0.5600   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9923   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.1617    0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5889   -1.0427    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3551   -0.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2264   -1.3174    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.6387    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4573   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7082   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.0435   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.0599    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.0873    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.9316   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.1137    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.9841    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.8239    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5526   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5859    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.5157    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.7142   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.0669   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0662   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -2.3370   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.6710   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4747    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.7754    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7126    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3306   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.4082   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15  4  1  0  0  0  0
 13  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  1  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1

> <INCHI_KEY>
YONHOSLUBQJXPR-KCQAQPDRSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.139023434453946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aristolochene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6787   -1.1736    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.3022   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.1327    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7360    1.6488    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.0723    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.2771    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.8762    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.2866    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.2410    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.5600   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9923   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.1617    0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5889   -1.0427    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3551   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.3174    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.6387    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4573   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7082   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.0435   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.0599    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.0873    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.9316   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.1137    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.9841    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.8239    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5526   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5859    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.5157    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.7142   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.0669   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0662   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -2.3370   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.6710   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4747    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.7754    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7126    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3306   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.4082   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.679  -1.174   0.882  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.047  -0.458  -0.036  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.728  -0.302  -1.363  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.749   0.133   0.275  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.736   1.649   0.152  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.347   2.072   0.474  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715   1.277   0.476  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.029   1.876   0.826  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.207   1.287   0.143  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.086  -0.241   0.173  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.849  -0.560  -0.634  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.840  -1.992  -1.071  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.646  -0.162   0.154  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.589  -1.043   1.382  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.643  -0.355  -0.641  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.226  -1.317   1.863  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.645  -1.639   0.714  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.926  -0.457  -2.130  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.130   0.708  -1.443  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.529  -1.044  -1.493  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.509  -0.060   1.341  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.408   2.087   0.909  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.016   1.932  -0.879  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.194   3.114   0.728  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.041   2.984   0.599  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.197   1.824   1.922  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.242   1.553  -0.946  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.164   1.586   0.567  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.027  -0.516   1.225  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.994  -0.714  -0.253  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.909   0.067  -1.562  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.378  -2.066  -2.074  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.902  -2.337  -1.141  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.303  -2.671  -0.411  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.638  -0.475   2.329  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.441  -1.775   1.418  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.321  -1.713   1.337  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.582   0.331  -1.509  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.780  -1.408  -0.938  0.00  0.00           H+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   18   19   20                                             
CONECT    4    2    5   15   21                                             
CONECT    5    4    6   22   23                                             
CONECT    6    5    7   24                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   25   26                                             
CONECT    9    8   10   27   28                                             
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   13   31                                             
CONECT   12   11   32   33   34                                             
CONECT   13   11   14   15    7                                             
CONECT   14   13   35   36   37                                             
CONECT   15   13    4   38   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
    3.6787   -1.1736    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.4580   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285   -0.3022   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.1327    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7360    1.6488    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.0723    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    1.2771    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.8762    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.2866    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -0.2410    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -0.5600   -0.6342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9923   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.1617    0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5889   -1.0427    1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.3551   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -1.3174    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.6387    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -0.4573   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    0.7082   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.0435   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.0599    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.0873    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.9316   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    3.1137    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    2.9841    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.8239    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.5526   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    1.5859    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.5157    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.7142   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    0.0669   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.0662   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -2.3370   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -2.6710   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4747    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.7754    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -1.7126    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3306   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -1.4082   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15  4  1  0
 13  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  6
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,7S,8AR)-aristolochene	ChEBI
Aristolochene	ChEBI

Chemical Formula

C₁₅H₂₄

Average Mass

204.3511 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

Traditional Name

aristolochene

CAS Registry Number

Not Available

SMILES

C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C

InChI Identifier

InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1

InChI Key

YONHOSLUBQJXPR-KCQAQPDRSA-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
Arabidopsis thaliana	Plant	KNApSAcK
Aristolochia indica	Plant	KNApSAcK
Cinnamomum illicioides	Plant	KNApSAcK
Cymbopogon schoenanthus	LOTUS Database	35616633
Dipterocarpus alatus Roxb.	KNApSAcK Database	22123792
Dittrichia graveolens	Plant	KNApSAcK
Dumortiera hirsuta	-	KNApSAcK
Laurencia dendroidea	-	KNApSAcK
Marsupella emarginata	Plant	KNApSAcK
Nicotiana attenuate	Plant	KNApSAcK
Nicotiana sylvestris	Plant	KNApSAcK
Nicotiana tabacum	Plant	KNApSAcK
Nicotiana tomentosiformis	Plant	KNApSAcK
Penicillium roqueforti	NPAtlas	24420433
Porella arboris-vitae	KNApSAcK Database	22123792

Species Where Detected

Species Name	Source	Reference
Aspergillus terreus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

aristolochene (CHEBI:43445 )
Aristolane sesquiterpenoids (C02004 )
Germacrenes (C02004 )
Aristolane sesquiterpenoids (LMPR0103270003 )

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	5.85	ALOGPS
logP	4.52	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	26.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001796

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036300

Chemspider ID

570881

KEGG Compound ID

C02004

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656496

PDB ID

Not Available

ChEBI ID

43445

Good Scents ID

Not Available

References

General References

Baker R, Coles HR, Edwards M, Evans DA, Howse PE, Walmsley S: Chemical composition of the frontal gland secretion ofSyntermes soldiers (Isoptera, Termitidae). J Chem Ecol. 1981 Jan;7(1):135-45. doi: 10.1007/BF00988641. [PubMed:24420433 ]
Huang JQ, Li DM, Li JX, Lin JL, Tian X, Wang LJ, Chen XY, Fang X: 1,10/1,11-Cyclization catalyzed by diverged plant sesquiterpene synthases is dependent on a single residue. Org Biomol Chem. 2021 Aug 5;19(30):6650-6656. doi: 10.1039/d1ob00827g. [PubMed:34264250 ]
Elmassry MM, Farag MA, Preissner R, Gohlke BO, Piechulla B, Lemfack MC: Sixty-One Volatiles Have Phylogenetic Signals Across Bacterial Domain and Fungal Kingdom. Front Microbiol. 2020 Sep 30;11:557253. doi: 10.3389/fmicb.2020.557253. eCollection 2020. [PubMed:33101231 ]
Spencer TA, Ditchfield R: A simpler method affords evaluation of pi stabilization by phenylalanine of several biochemical carbocations. Org Biomol Chem. 2020 Oct 7;18(38):7597-7607. doi: 10.1039/d0ob01565b. [PubMed:32955057 ]
Baba VY, Powell AF, Ivamoto-Suzuki ST, Pereira LFP, Vanzela ALL, Giacomin RM, Strickler SR, Mueller LA, Rodrigues R, Goncalves LSA: Capsidiol-related genes are highly expressed in response to Colletotrichum scovillei during Capsicum annuum fruit development stages. Sci Rep. 2020 Jul 21;10(1):12048. doi: 10.1038/s41598-020-68949-5. [PubMed:32694584 ]
Maia DS, Lopes CF, Saldanha AA, Silva NL, Sartori ALB, Carollo CA, Sobral MG, Alves SN, Silva DB, de Siqueira JM: Larvicidal effect from different Annonaceae species on Culex quinquefasciatus. Environ Sci Pollut Res Int. 2020 Oct;27(29):36983-36993. doi: 10.1007/s11356-020-08997-6. Epub 2020 Jun 23. [PubMed:32577964 ]
Rajamanickam S, Nakkeeran S: Flagellin of Bacillus amyloliquefaciens works as a resistance inducer against groundnut bud necrosis virus in chilli (Capsicum annuum L.). Arch Virol. 2020 Jul;165(7):1585-1597. doi: 10.1007/s00705-020-04645-z. Epub 2020 May 12. [PubMed:32399789 ]
Kojima T, Asakura N, Hasegawa S, Hirasawa T, Mizuno Y, Takemoto D, Katou S: Transcriptional induction of capsidiol synthesis genes by wounding can promote pathogen signal-induced capsidiol synthesis. BMC Plant Biol. 2019 Dec 21;19(1):576. doi: 10.1186/s12870-019-2204-1. [PubMed:31864296 ]
Nguyen TD, Kwon M, Kim SU, Fischer C, Ro DK: Catalytic Plasticity of Germacrene A Oxidase Underlies Sesquiterpene Lactone Diversification. Plant Physiol. 2019 Nov;181(3):945-960. doi: 10.1104/pp.19.00629. Epub 2019 Sep 18. [PubMed:31534022 ]
Song N, Ma L, Wang W, Sun H, Wang L, Baldwin IT, Wu J: An ERF2-like transcription factor regulates production of the defense sesquiterpene capsidiol upon Alternaria alternata infection. J Exp Bot. 2019 Oct 24;70(20):5895-5908. doi: 10.1093/jxb/erz327. [PubMed:31294452 ]
Cai Y, Whitehead P, Chappell J, Chapman KD: Mouse lipogenic proteins promote the co-accumulation of triacylglycerols and sesquiterpenes in plant cells. Planta. 2019 Jul;250(1):79-94. doi: 10.1007/s00425-019-03148-9. Epub 2019 Mar 27. [PubMed:30919065 ]
Loizzi M, Miller DJ, Allemann RK: Silent catalytic promiscuity in the high-fidelity terpene cyclase delta-cadinene synthase. Org Biomol Chem. 2019 Jan 31;17(5):1206-1214. doi: 10.1039/c8ob02821d. [PubMed:30652178 ]
Huynh F, Grundy DJ, Jenkins RL, Miller DJ, Allemann RK: Sesquiterpene Synthase-Catalysed Formation of a New Medium-Sized Cyclic Terpenoid Ether from Farnesyl Diphosphate Analogues. Chembiochem. 2018 Sep 4;19(17):1834-1838. doi: 10.1002/cbic.201800218. Epub 2018 Jul 16. [PubMed:29802753 ]

Showing NP-Card for (+)-Aristolochene (NP0012405)

MOL for NP0012405 ((+)-Aristolochene)

3D MOL for NP0012405 ((+)-Aristolochene)

3D SDF for NP0012405 ((+)-Aristolochene)

3D-SDF for NP0012405 ((+)-Aristolochene)

PDB for NP0012405 ((+)-Aristolochene)

3D PDB for NP0012405 ((+)-Aristolochene)

SMILES for NP0012405 ((+)-Aristolochene)

INCHI for NP0012405 ((+)-Aristolochene)

Structure for NP0012405 ((+)-Aristolochene)

3D Structure for NP0012405 ((+)-Aristolochene)