NP-MRD: Showing NP-Card for maaliane sesquiterpenoid I (NP0027142)

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Record Information

Version

2.0

Created at

2021-06-19 18:50:51 UTC

Updated at

2021-06-29 23:53:05 UTC

NP-MRD ID

NP0027142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maaliane sesquiterpenoid I

Provided By

JEOL Database JEOL Logo

Description

maaliane sesquiterpenoid I is found in Clavularia koellikeri. maaliane sesquiterpenoid I was first documented in 2004 (Iguchi, K., et al.). Based on a literature review very few articles have been published on Acetic acid [(1aS)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4beta-yl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120503D          

 45 47  0  0  0  0            999 V2000
   -0.9333   -4.4707   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -3.6382   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8774   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.5888   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.6852   -1.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589   -0.6905   -2.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066    0.4697   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.7504   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.8614    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1011    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    0.6362    1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3649   -0.0250    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8103   -1.3675    1.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9481   -1.9841    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2358   -0.9531   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -0.0947   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2417    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3522   -0.9128    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.3803    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.8714   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.3168   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -4.8579   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.2750   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2048   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.2855   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0857   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.4888    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.6780    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.2830   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.7963    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.6778    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.6068    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.0700    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.2491    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.6324    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.6572   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.6994   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    0.3959   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.7211   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.7950    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6099    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.2233    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2158    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.0403    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7600    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0  0  0  0
  8 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  1  0  0  0
  6  5  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  2  0  0  0  0
 15 16  1  6  0  0  0
 15 14  1  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
 10 30  1  1  0  0  0
 11 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  5 23  1  6  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 12 32  1  1  0  0  0
 11 31  1  1  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.9333   -4.4707   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -3.6382   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8774   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.5888   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.6852   -1.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589   -0.6905   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.4697   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.7504   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.8614    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1011    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    0.6362    1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3649   -0.0250    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8103   -1.3675    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.9841    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.9531   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -0.0947   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2417    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3522   -0.9128    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.3803    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.8714   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.3168   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -4.8579   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.2750   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2048   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.2855   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0857   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.4888    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.6780    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.2830   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.7963    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.6778    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.6068    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.0700    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.2491    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.6324    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.6572   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.6994   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    0.3959   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.7211   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.7950    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6099    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.2233    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2158    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.0403    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7600    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
  8 10  1  0
 15  5  1  0
 15 10  1  0
  8  9  1  0
  6  7  1  0
 17 18  1  1
  6  5  1  0
 17 19  1  0
  7  8  2  0
 15 16  1  6
 15 14  1  0
  5  4  1  0
 10 11  1  0
  4  2  1  0
 12 13  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 11 12  1  0
 10 30  1  1
 11 17  1  0
  6 24  1  0
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  7 26  1  0
  5 23  1  6
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 12 32  1  1
 11 31  1  1
  9 27  1  0
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 18 40  1  0
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 19 44  1  0
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 16 37  1  0
 16 38  1  0
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  1 20  1  0
  1 21  1  0
  1 22  1  0
M  END


  Mrv1652306192120503D          

 45 47  0  0  0  0            999 V2000
   -0.9333   -4.4707   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -3.6382   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8774   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.5888   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.6852   -1.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589   -0.6905   -2.5153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0066    0.4697   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.7504   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.8614    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1011    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    0.6362    1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3649   -0.0250    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9481   -1.9841    0.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2358   -0.9531   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -0.0947   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2417    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3522   -0.9128    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.3803    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.8714   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.3168   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -4.8579   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.2750   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2048   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.2855   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0857   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2982    2.6780    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2783    1.6778    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.6068    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8268   -1.2491    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3683   -1.7950    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6099    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.2233    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2158    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.0403    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7600    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0  0  0  0
  8 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  1  0  0  0
  6  5  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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  6 24  1  0  0  0  0
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  5 23  1  6  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
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 19 45  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027142

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-10-6-7-13(19-11(2)18)17(5)9-8-12-15(14(10)17)16(12,3)4/h6,12-15H,7-9H2,1-5H3/t12-,13-,14+,15-,17-/m0/s1

> <INCHI_KEY>
RZFJOHBYVTUAAJ-JBXGNFEISA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.393

> <EXACT_MASS>
262.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.73349293017998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aS,1bS,5S,5aR,7aS)-1,1,2,5a-tetramethyl-1H,1aH,1bH,4H,5H,5aH,6H,7H,7aH-cyclopropa[a]naphthalen-5-yl acetate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.3114725296666654

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004500534849373

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.3614

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aS,1bS,5S,5aR,7aS)-1,1,2,5a-tetramethyl-1aH,1bH,4H,5H,6H,7H,7aH-cyclopropa[a]naphthalen-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.9333   -4.4707   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -3.6382   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8774   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.5888   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.6852   -1.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589   -0.6905   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.4697   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.7504   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.8614    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1011    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    0.6362    1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3649   -0.0250    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8103   -1.3675    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.9841    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.9531   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -0.0947   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2417    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3522   -0.9128    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.3803    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.8714   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.3168   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -4.8579   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.2750   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2048   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.2855   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0857   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.4888    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.6780    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.2830   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.7963    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.6778    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.6068    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.0700    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.2491    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.6324    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.6572   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.6994   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    0.3959   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.7211   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.7950    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6099    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.2233    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2158    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.0403    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7600    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
  8 10  1  0
 15  5  1  0
 15 10  1  0
  8  9  1  0
  6  7  1  0
 17 18  1  1
  6  5  1  0
 17 19  1  0
  7  8  2  0
 15 16  1  6
 15 14  1  0
  5  4  1  0
 10 11  1  0
  4  2  1  0
 12 13  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 11 12  1  0
 10 30  1  1
 11 17  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  5 23  1  6
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 12 32  1  1
 11 31  1  1
  9 27  1  0
  9 28  1  0
  9 29  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.933  -4.471  -0.886  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.006  -3.638  -1.717  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.284  -3.877  -2.880  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.454  -2.589  -0.985  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.367  -1.685  -1.656  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.559  -0.691  -2.515  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.007   0.470  -1.740  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.304   0.750  -0.460  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.395   1.861   0.276  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.297  -0.101   0.325  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.133   0.636   1.353  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.365  -0.025   1.939  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.810  -1.367   1.437  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.948  -1.984   0.328  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.236  -0.953  -0.589  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.299  -0.095  -1.326  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.163   0.242   2.831  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.352  -0.913   3.363  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.270   1.380   3.820  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.794  -3.871  -0.579  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.291  -5.317  -1.480  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.402  -4.858  -0.013  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.027  -2.275  -2.305  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.275  -1.205  -3.006  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.197  -0.286  -3.309  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.728   1.086  -2.272  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.816   1.489   1.216  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.298   2.678   0.500  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.221   2.283  -0.307  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.647  -0.796   0.873  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.278   1.678   1.082  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.234   0.607   2.111  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.903  -2.070   2.273  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.827  -1.249   1.039  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.201  -2.632   0.803  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.573  -2.657  -0.273  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.849   0.699  -1.930  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.998   0.396  -0.644  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.897  -0.721  -1.998  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.368  -1.795   2.721  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.307  -0.610   3.490  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.736  -1.223   4.341  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.857   2.216   3.423  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.753   1.040   4.742  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.274   1.760   4.070  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   15    6    4   23                                             
CONECT    6    7    5   24   25                                             
CONECT    7    6    8   26                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   27   28   29                                             
CONECT   10    8   15   11   30                                             
CONECT   11   10   12   17   31                                             
CONECT   12   17   13   11   32                                             
CONECT   13   12   14   33   34                                             
CONECT   14   15   13   35   36                                             
CONECT   15    5   10   16   14                                             
CONECT   16   15   37   38   39                                             
CONECT   17   12   18   19   11                                             
CONECT   18   17   40   41   42                                             
CONECT   19   17   43   44   45                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -0.9333   -4.4707   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058   -3.6382   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.8774   -2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -2.5888   -0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -1.6852   -1.6555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589   -0.6905   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    0.4697   -1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.7504   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.8614    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966   -0.1011    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1332    0.6362    1.3530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3649   -0.0250    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8103   -1.3675    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -1.9841    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.9531   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2985   -0.0947   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.2417    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3522   -0.9128    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    1.3803    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -3.8714   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -5.3168   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -4.8579   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.2750   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.2048   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -0.2855   -3.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.0857   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.4888    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    2.6780    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    2.2830   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -0.7963    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    1.6778    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    0.6068    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.0700    2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -1.2491    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -2.6324    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -2.6572   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.6994   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    0.3959   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -0.7211   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.7950    2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -0.6099    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -1.2233    4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2158    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532    1.0403    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    1.7600    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 17  1  0
  8 10  1  0
 15  5  1  0
 15 10  1  0
  8  9  1  0
  6  7  1  0
 17 18  1  1
  6  5  1  0
 17 19  1  0
  7  8  2  0
 15 16  1  6
 15 14  1  0
  5  4  1  0
 10 11  1  0
  4  2  1  0
 12 13  1  0
  2  1  1  0
 13 14  1  0
  2  3  2  0
 11 12  1  0
 10 30  1  1
 11 17  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  5 23  1  6
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 12 32  1  1
 11 31  1  1
  9 27  1  0
  9 28  1  0
  9 29  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
M  END

View in JSmol

Synonyms

Value	Source
Acetate [(1as)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4b-yl ester	Generator
Acetate [(1as)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4beta-yl ester	Generator
Acetate [(1as)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4β-yl ester	Generator
Acetic acid [(1as)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4b-yl ester	Generator
Acetic acid [(1as)-1,1,3aalpha,7-tetramethyl-1aalpha,2,3,3a,4,5,7abeta,7balpha-octahydro-1H-cyclopropa[a]naphthalene]-4β-yl ester	Generator

Chemical Formula

C₁₇H₂₆O₂

Average Mass

262.3930 Da

Monoisotopic Mass

262.19328 Da

IUPAC Name

(1aS,1bS,5S,5aR,7aS)-1,1,2,5a-tetramethyl-1H,1aH,1bH,4H,5H,5aH,6H,7H,7aH-cyclopropa[a]naphthalen-5-yl acetate

Traditional Name

(1aS,1bS,5S,5aR,7aS)-1,1,2,5a-tetramethyl-1aH,1bH,4H,5H,6H,7H,7aH-cyclopropa[a]naphthalen-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])[H])[C@]2([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H26O2/c1-10-6-7-13(19-11(2)18)17(5)9-8-12-15(14(10)17)16(12,3)4/h6,12-15H,7-9H2,1-5H3/t12-,13-,14+,15-,17-/m0/s1

InChI Key

RZFJOHBYVTUAAJ-JBXGNFEISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clavularia koellikeri	JEOL database	Iguchi, K., et al, J. Nat. Prod. 67, 577 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.73	ALOGPS
logP	3.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.36 m³·mol⁻¹	ChemAxon
Polarizability	30.73 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10187642

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iguchi, K., et al. (2004). Iguchi, K., et al, J. Nat. Prod. 67, 577 (2004). J. Nat. Prod..

Showing NP-Card for maaliane sesquiterpenoid I (NP0027142)

MOL for NP0027142 (maaliane sesquiterpenoid I)

3D MOL for NP0027142 (maaliane sesquiterpenoid I)

3D SDF for NP0027142 (maaliane sesquiterpenoid I)

3D-SDF for NP0027142 (maaliane sesquiterpenoid I)

PDB for NP0027142 (maaliane sesquiterpenoid I)

3D PDB for NP0027142 (maaliane sesquiterpenoid I)

SMILES for NP0027142 (maaliane sesquiterpenoid I)

INCHI for NP0027142 (maaliane sesquiterpenoid I)

Structure for NP0027142 (maaliane sesquiterpenoid I)

3D Structure for NP0027142 (maaliane sesquiterpenoid I)