NP-MRD: Showing NP-Card for Alpha-Gurjunene (NP0006794)

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Record Information

Version

2.0

Created at

2020-12-09 03:43:43 UTC

Updated at

2021-08-19 23:59:42 UTC

NP-MRD ID

NP0006794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alpha-Gurjunene

Provided By

NPAtlas

Description

Gurjunene-alpha, also known as gurjunene-α, belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Gurjunene-alpha is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Alpha-Gurjunene is found in Aloysia citrodora, Aristolochia elegans, Artemisia vulgaris, Arum maculatum, Austromyrtus dulcis, Baccharis articulata, Balsamum tolutanum, Cinnamomum parthenoxylon, Cistus incanus, Cistus monspeliensis, Commiphora sphaerocarpa, Cyperus rotundus L. , Dipterocarpus kerrii, Duguetia confinis, Eucalyptus cloeziana, Eucalyptus globulus, Grindelia hirsutula, Hedyosmum costaricense, Helichrysum italicum, Helichrysum nudifolium, Helichrysum odoratissimum, Helichrysum stoechas, Humulus lupulus, Hypericum hircinum, Lavandula latifolia, Lavandula stoechas, Lepechinia chamaedryoides, Lepechinia floribunda, Melaleuca alternifolia, Melaleuca quinquenervia, Micromeria sinaica, Myroxylon balsamum var.balsamum , Osbornia octodonta, Ozothamnus retusus, Pelargonium quercifolium, Pimenta racemosa, Piper gaudichaudianum, Piper guineense, Plagiochila rutilans, Porella canariensis, Pseudowintera colorata, Salvia reuteriana, Santolina chamaecyparissus, Schinus molle, Senecio linearifolius, Solidago gigantea, Streptomyces, Syzygium nervosum, Teucrium pestalozzae, Thymus broussonetti, Thymus maroccanus, Thymus marschallianus, Thymus praecos, Toona ciliata, Valeriana officinalis, Vitex agnus-castus and Vitex negundo. Alpha-Gurjunene was first documented in 1999 (PMID: 10190971). Based on a literature review a small amount of articles have been published on Gurjunene-alpha (PMID: 19731610) (PMID: 23365607) (PMID: 24371539).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 39 41  0  0  0  0            999 V2000
    0.0528    3.0577    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.8313   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5676   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.2560    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3455   -1.1065    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6603   -2.0464   -0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6437   -2.4811    0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4933    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -1.1263    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.2970   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5968    0.6016   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9689    1.9429   -1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647    0.0329    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4602    0.4143    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.0097   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.8063   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.8322    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5211    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7237    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.5968    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.9809   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7119   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.4667   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.7520    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -1.9854   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1936    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9175    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.1651    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6657   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.3580   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.5340   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2060   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.7601   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.3212    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4363    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.4711    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.7721   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9815   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1541   -1.9510 H   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  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12  2  1  0  0  0  0
 10  3  1  0  0  0  0
 13  4  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  1  0  0  0
  5 20  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  6  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  6  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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 41  0  0  0  0  0  0  0  0999 V2000
    0.0528    3.0577    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.8313   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5676   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.2560    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3455   -1.1065    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6603   -2.0464   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.4811    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4933    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -1.1263    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.2970   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5968    0.6016   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.9429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.0329    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4602    0.4143    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.0097   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.8063   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.8322    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5211    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7237    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.5968    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.9809   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7119   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.4667   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.7520    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -1.9854   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1936    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9175    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.1651    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6657   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.3580   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.5340   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2060   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.7601   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.3212    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4363    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.4711    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.7721   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9815   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1541   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  1
 13 15  1  0
 12  2  1  0
 10  3  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  1
  5 20  1  1
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  6
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1652306242118353D          

 39 41  0  0  0  0            999 V2000
    0.0528    3.0577    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.8313   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5676   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.2560    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3455   -1.1065    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6603   -2.0464   -0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6437   -2.4811    0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4933    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -1.1263    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.2970   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5968    0.6016   -0.8627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9689    1.9429   -1.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1647    0.0329    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4602    0.4143    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.0097   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.8063   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.8322    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5211    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7237    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.5968    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.9809   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7119   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.4667   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.7520    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -1.9854   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1936    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9175    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.1651    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6657   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.3580   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.5340   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2060   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.7601   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.3212    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4363    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.4711    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.7721   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9815   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1541   -1.9510 H   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  1  0  0  0  0
  5  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12  2  1  0  0  0  0
 10  3  1  0  0  0  0
 13  4  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  4 19  1  1  0  0  0
  5 20  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  6  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  6  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C1=C2[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1

> <INCHI_KEY>
SPCXZDDGSGTVAW-XIDUGBJDSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.862908645698983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aS,4aR,5R,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.044472338

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,4aR,5R,7aR)-1,1,2,5-tetramethyl-1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0528    3.0577    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.8313   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5676   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.2560    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3455   -1.1065    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6603   -2.0464   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.4811    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4933    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -1.1263    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.2970   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5968    0.6016   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.9429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.0329    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4602    0.4143    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.0097   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.8063   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.8322    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5211    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7237    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.5968    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.9809   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7119   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.4667   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.7520    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -1.9854   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1936    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9175    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.1651    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6657   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.3580   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.5340   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2060   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.7601   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.3212    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4363    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.4711    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.7721   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9815   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1541   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  1
 13 15  1  0
 12  2  1  0
 10  3  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  1
  5 20  1  1
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  6
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 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       0.053   3.058   0.197  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.710   1.831  -0.255  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.374   0.568  -0.032  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.865   0.256   0.733  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.345  -1.107   0.613  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.660  -2.046  -0.305  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.644  -2.481   0.292  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.754  -1.493   0.189  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.191  -1.126   1.587  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.406  -0.297  -0.648  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.597   0.602  -0.863  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.969   1.943  -1.034  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.165   0.033   0.046  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.460   0.414   0.733  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.254   0.010  -1.460  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.023   3.806  -0.624  0.00  0.00           H+0
HETATM   17  H   UNK     0       1.099   2.832   0.402  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.408   3.521   1.072  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.985   0.724   1.753  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.843  -1.597   1.499  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.300  -2.981  -0.347  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.603  -1.712  -1.350  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.934  -3.467  -0.180  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.432  -2.752   1.355  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.622  -1.985  -0.301  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.320  -1.194   2.304  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.889  -1.918   1.929  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.688  -0.165   1.679  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.111  -0.666  -1.651  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.108   0.358  -1.842  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.372   0.534  -0.103  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.761   2.206  -2.095  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.567   2.760  -0.557  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.266  -0.321   0.506  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.724   1.436   0.397  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.270   0.471   1.822  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.991   0.772  -1.766  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.677  -0.982  -1.745  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.274   0.154  -1.951  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   13   19                                             
CONECT    5    4    6   13   20                                             
CONECT    6    5    7   21   22                                             
CONECT    7    6    8   23   24                                             
CONECT    8    7    9   10   25                                             
CONECT    9    8   26   27   28                                             
CONECT   10    8   11    3   29                                             
CONECT   11   10   12   30   31                                             
CONECT   12   11    2   32   33                                             
CONECT   13    5   14   15    4                                             
CONECT   14   13   34   35   36                                             
CONECT   15   13   37   38   39                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
    0.0528    3.0577    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.8313   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    0.5676   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.2560    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3455   -1.1065    0.6130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6603   -2.0464   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -2.4811    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.4933    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1905   -1.1263    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.2970   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5968    0.6016   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.9429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.0329    0.0464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4602    0.4143    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.0097   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    3.8063   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.8322    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.5211    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.7237    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.5968    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.9809   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -1.7119   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -3.4667   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.7520    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -1.9854   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.1936    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.9175    1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.1651    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -0.6657   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.3580   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.5340   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    2.2060   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5671    2.7601   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.3212    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.4363    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.4711    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.7721   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -0.9815   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.1541   -1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  1
 13 15  1  0
 12  2  1  0
 10  3  1  0
 13  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  1
  5 20  1  1
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  6
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Gurjunene-a	Generator
Gurjunene-α	Generator
(-)-a-Gurjunene	HMDB
(-)-Α-gurjunene	HMDB
a-Gurjunene	HMDB
Α-gurjunene	HMDB

Chemical Formula

C₁₅H₂₄

Average Mass

204.3570 Da

Monoisotopic Mass

204.18780 Da

IUPAC Name

(1aS,4aR,5R,7aR)-1,1,2,5-tetramethyl-1H,1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene

Traditional Name

(1aS,4aR,5R,7aR)-1,1,2,5-tetramethyl-1aH,3H,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1

InChI Key

SPCXZDDGSGTVAW-XIDUGBJDSA-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
Aloysia citrodora	LOTUS Database	35616633
Aristolochia elegans	LOTUS Database	35616633
Artemisia vulgaris	LOTUS Database	35616633
Arum maculatum	LOTUS Database	35616633
Austromyrtus dulcis	LOTUS Database	35616633
Baccharis articulata	LOTUS Database	35616633
Balsamum tolutanum	-	KNApSAcK
Cananga odorata	KNApSAcK Database	22123792
Cannabis sativa	CannabisDB	Not Available
Carthamus tinctorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cinnamomum parthenoxylon	LOTUS Database	35616633
Cistus creticus	KNApSAcK Database	22123792
Cistus incanus	LOTUS Database	35616633
Cistus monspeliensis	LOTUS Database	35616633
Commiphora sphaerocarpa	LOTUS Database	35616633
Cyperus rotundus	Plant	KNApSAcK
Cyperus rotundus L.	KNApSAcK Database	22123792
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dipterocarpus dyeri	KNApSAcK Database	22123792
Dipterocarpus kerrii	LOTUS Database	35616633
Duguetia confinis	LOTUS Database	35616633
Eucalyptus cloeziana	LOTUS Database	35616633
Eucalyptus globulus	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Guarea macrophylla ssp.tuberculata	KNApSAcK Database	22123792
Hedyosmum costaricense	LOTUS Database	35616633
Helichrysum italicum	LOTUS Database	35616633
Helichrysum nudifolium	LOTUS Database	35616633
Helichrysum odoratissimum	LOTUS Database	35616633
Helichrysum stoechas	LOTUS Database	35616633
Humulus lupulus	LOTUS Database	35616633
Hypericum hircinum	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Laurus nobilis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lavandula latifolia	LOTUS Database	35616633
Lavandula stoechas	LOTUS Database	35616633
Lepechinia chamaedryoides	LOTUS Database	35616633
Lepechinia floribunda	LOTUS Database	35616633
Leptospermum scoparium	KNApSAcK Database	22123792
Melaleuca alternifolia	LOTUS Database	35616633
Melaleuca quinquenervia	LOTUS Database	35616633
Mentha aquatica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha x piperita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Micromeria sinaica	LOTUS Database	35616633
Myroxylon balsamum var.balsamum	Plant	KNApSAcK
Osbornia octodonta	LOTUS Database	35616633
Ozothamnus retusus	LOTUS Database	35616633
Pelargonium quercifolium	LOTUS Database	35616633
Petroselinum crispum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phagnalon sordidum	KNApSAcK Database	22123792
Pimenta dioica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pimenta racemosa	LOTUS Database	35616633
Piper arboreum	KNApSAcK Database	22123792
Piper fimbriulatum	KNApSAcK Database	22123792
Piper gaudichaudianum	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Piper nigrum	KNApSAcK Database	22123792
Piper nigrum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Piper obliquum	KNApSAcK Database	22123792
Plagiochila rutilans	LOTUS Database	35616633
Porella canariensis	LOTUS Database	35616633
Pseudowintera colorata	LOTUS Database	35616633
Rhaponticum carthamoides	KNApSAcK Database	22123792
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia reuterana	LOTUS Database	35616633
Santolina chamaecyparissus	LOTUS Database	35616633
Schinus molle	LOTUS Database	35616633
Senecio linearifolius	LOTUS Database	35616633
Solanum lycopersicum	KNApSAcK Database	22123792
Solidago gigantea	LOTUS Database	35616633
Streptomyces	NPAtlas	17193176
Syzygium nervosum	LOTUS Database	35616633
Tanacetum macrophyllum	KNApSAcK Database	22123792
Teucrium pestalozzae	LOTUS Database	35616633
Thymus broussonetti	Plant	KNApSAcK
Thymus maroccanus	Plant	KNApSAcK
Thymus marschallianus	LOTUS Database	35616633
Thymus praecos	Plant	KNApSAcK
Toona ciliata	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex negundo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Not Available

Substituents

Not Available

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	262.00 to 263.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.064 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.386 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	4.45	ALOGPS
logP	4.04	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.5 m³·mol⁻¹	ChemAxon
Polarizability	25.86 Å³	ChemAxon
Number of Rings	3	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

NPA008177

HMDB ID

HMDB0304686

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560276

PDB ID

Not Available

ChEBI ID

61699

Good Scents ID

rw1025401

References

General References

Schmidt CO, Bouwmeester HJ, Bulow N, Konig WA: Isolation, characterization, and mechanistic studies of (-)-alpha-gurjunene synthase from Solidago canadensis. Arch Biochem Biophys. 1999 Apr 15;364(2):167-77. doi: 10.1006/abbi.1999.1122. [PubMed:10190971 ]
Joshi RK, Pande C, Mujawar MH, Kholkute SD: Chemical composition and antimicrobial activity of the essential oil of Anaphalis nubigena var. monocephala. Nat Prod Commun. 2009 Jul;4(7):993-6. [PubMed:19731610 ]
Kumar Tyagi A, Bukvicki D, Gottardi D, Veljic M, Guerzoni ME, Malik A, Marin PD: Antimicrobial Potential and Chemical Characterization of Serbian Liverwort (Porella arboris-vitae): SEM and TEM Observations. Evid Based Complement Alternat Med. 2013;2013:382927. doi: 10.1155/2013/382927. Epub 2013 Jan 9. [PubMed:23365607 ]
da Silva CE, da Costa WF, Minguzzi S, da Silva RC, Simionatto E: Assessment of Volatile Chemical Composition of the Essential Oil of Jatropha ribifolia (Pohl) Baill by HS-SPME-GC-MS Using Different Fibers. J Anal Methods Chem. 2013;2013:352606. doi: 10.1155/2013/352606. Epub 2013 Nov 24. [PubMed:24371539 ]

Showing NP-Card for Alpha-Gurjunene (NP0006794)

MOL for NP0006794 (Alpha-Gurjunene)

3D MOL for NP0006794 (Alpha-Gurjunene)

3D SDF for NP0006794 (Alpha-Gurjunene)

3D-SDF for NP0006794 (Alpha-Gurjunene)

PDB for NP0006794 (Alpha-Gurjunene)

3D PDB for NP0006794 (Alpha-Gurjunene)

SMILES for NP0006794 (Alpha-Gurjunene)

INCHI for NP0006794 (Alpha-Gurjunene)

Structure for NP0006794 (Alpha-Gurjunene)

3D Structure for NP0006794 (Alpha-Gurjunene)