NP-MRD: Showing NP-Card for artalbic acid (NP0040735)

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Record Information

Version

2.0

Created at

2021-06-20 22:49:01 UTC

Updated at

2021-06-30 00:14:49 UTC

NP-MRD ID

NP0040735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artalbic acid

Provided By

JEOL Database JEOL Logo

Description

4-[(1-Methyl-2alpha-hydroxy-4alpha-isopropenylcyclopentane-1beta-yl)carbonyl]-4-pentenoic acid belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. artalbic acid is found in Artemisia alba (Asteraceae). artalbic acid was first documented in 2011 (Maggio, A., et al.). Based on a literature review very few articles have been published on 4-[(1-Methyl-2alpha-hydroxy-4alpha-isopropenylcyclopentane-1beta-yl)carbonyl]-4-pentenoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100493D          

 41 41  0  0  0  0            999 V2000
    0.4623    1.2063   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2189   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.2738   -1.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4900    3.1665   -0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0309    2.4845    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.9348    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.5051    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.0705   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.4573   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4333    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.6304    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.6867   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8176   -2.8903    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7097   -4.0942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.6368    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -4.7079   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2682    1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0580   -0.9680    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -0.0845    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0014   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.4010   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.7959   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.9185   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    3.4847   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.0843   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.9719    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.5722    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.2903    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8518   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.5965   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.8314   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -3.1999    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2416    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -5.5094    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -4.9720   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -5.6212   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -4.0067   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.0572    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -2.9025    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1971    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.6904    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
  4  5  1  0  0  0  0
 12 10  1  0  0  0  0
  5  7  1  0  0  0  0
 10 18  1  0  0  0  0
  5  6  2  0  0  0  0
 10  8  1  6  0  0  0
  2  1  2  3  0  0  0
  8  9  2  0  0  0  0
  8  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 14 16  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  3  0  0  0
 18 40  1  6  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 13 32  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 19 41  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.4623    1.2063   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2189   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.2738   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    3.1665   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    2.4845    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.9348    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.5051    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.0705   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.4573   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4333    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.6304    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.6867   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -2.8903    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7097   -4.0942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.6368    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -4.7079   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2682    1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.9680    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -0.0845    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0014   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.4010   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.7959   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.9185   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    3.4847   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.0843   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.9719    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.5722    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.2903    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8518   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.5965   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.8314   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -3.1999    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2416    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -5.5094    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -4.9720   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -5.6212   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -4.0067   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.0572    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -2.9025    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1971    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.6904    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
  4  5  1  0
 12 10  1  0
  5  7  1  0
 10 18  1  0
  5  6  2  0
 10  8  1  6
  2  1  2  3
  8  9  2  0
  8  2  1  0
 18 19  1  0
 18 17  1  0
 10 11  1  0
  2  3  1  0
 13 14  1  0
 17 13  1  0
 14 16  1  0
  3  4  1  0
 14 15  2  3
 18 40  1  6
 17 38  1  0
 17 39  1  0
 13 32  1  6
 12 30  1  0
 12 31  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  1 20  1  0
  1 21  1  0
 19 41  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 15 33  1  0
 15 34  1  0
M  END


  Mrv1652306212100493D          

 41 41  0  0  0  0            999 V2000
    0.4623    1.2063   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2189   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.2738   -1.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4900    3.1665   -0.2896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0309    2.4845    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.9348    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.5051    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.0705   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.4573   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4333    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.6304    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.6867   -0.5101 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8176   -2.8903    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7097   -4.0942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.6368    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -4.7079   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2682    1.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0580   -0.9680    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -0.0845    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0014   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.4010   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.7959   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.9185   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    3.4847   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.0843   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.9719    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.5722    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.2903    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8518   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.5965   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.8314   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -3.1999    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2416    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -5.5094    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -4.9720   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -5.6212   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -4.0067   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.0572    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -2.9025    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1971    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.6904    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
  4  5  1  0  0  0  0
 12 10  1  0  0  0  0
  5  7  1  0  0  0  0
 10 18  1  0  0  0  0
  5  6  2  0  0  0  0
 10  8  1  6  0  0  0
  2  1  2  3  0  0  0
  8  9  2  0  0  0  0
  8  2  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 14 16  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  3  0  0  0
 18 40  1  6  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 13 32  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 26  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 19 41  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=C([H])[H])C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-9(2)11-7-12(16)15(4,8-11)14(19)10(3)5-6-13(17)18/h11-12,16H,1,3,5-8H2,2,4H3,(H,17,18)/t11-,12+,15+/m0/s1

> <INCHI_KEY>
RTIKAOAEFATPRE-YWPYICTPSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.873250130098164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2R,4R)-2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclopentanecarbonyl]pent-4-enoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.4921167039999994

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.511414976009075

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3524218186509405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0125073714774127

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
72.1604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2R,4R)-2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclopentanecarbonyl]pent-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.4623    1.2063   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2189   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.2738   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    3.1665   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    2.4845    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.9348    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.5051    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.0705   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.4573   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4333    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.6304    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.6867   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -2.8903    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7097   -4.0942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.6368    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -4.7079   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2682    1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.9680    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -0.0845    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0014   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.4010   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.7959   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.9185   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    3.4847   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.0843   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.9719    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.5722    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.2903    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8518   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.5965   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.8314   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -3.1999    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2416    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -5.5094    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -4.9720   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -5.6212   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -4.0067   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.0572    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -2.9025    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1971    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.6904    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
  4  5  1  0
 12 10  1  0
  5  7  1  0
 10 18  1  0
  5  6  2  0
 10  8  1  6
  2  1  2  3
  8  9  2  0
  8  2  1  0
 18 19  1  0
 18 17  1  0
 10 11  1  0
  2  3  1  0
 13 14  1  0
 17 13  1  0
 14 16  1  0
  3  4  1  0
 14 15  2  3
 18 40  1  6
 17 38  1  0
 17 39  1  0
 13 32  1  6
 12 30  1  0
 12 31  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  1 20  1  0
  1 21  1  0
 19 41  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 15 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.462   1.206  -2.527  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.495   1.219  -1.586  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.575   2.274  -1.525  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.490   3.167  -0.290  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.031   2.485   0.934  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.366   1.935   1.798  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.374   2.505   0.991  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.628   0.071  -0.631  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.740  -0.457  -0.546  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.578  -0.433   0.192  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.670   0.630   0.400  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.167  -1.687  -0.510  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.818  -2.890   0.383  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.710  -4.094   0.141  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.520  -4.637   1.066  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.612  -4.708  -1.232  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.822  -2.268   1.778  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.058  -0.968   1.561  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.285  -0.085   2.650  0.00  0.00           O+0
HETATM   20  H   UNK     0       0.536   2.001  -3.263  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.184   0.401  -2.617  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.560   1.796  -1.589  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.498   2.918  -2.410  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.461   3.485  -0.088  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.070   4.084  -0.445  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.604   1.972   1.782  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.251   1.572   0.769  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.420   0.290   1.124  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.215   0.852  -0.522  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.257  -1.597  -0.612  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.764  -1.831  -1.519  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.214  -3.200   0.160  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.607  -4.242   2.072  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.128  -5.509   0.844  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.574  -4.972  -1.458  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.211  -5.621  -1.320  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.968  -4.007  -1.994  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.835  -2.057   2.144  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.331  -2.902   2.524  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.013  -1.197   1.552  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.303   0.690   2.510  0.00  0.00           H+0
CONECT    1    2   20   21                                                  
CONECT    2    1    8    3                                                  
CONECT    3    2    4   22   23                                             
CONECT    4    5    3   24   25                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5   26                                                       
CONECT    8   10    9    2                                                  
CONECT    9    8                                                            
CONECT   10   12   18    8   11                                             
CONECT   11   10   27   28   29                                             
CONECT   12   13   10   30   31                                             
CONECT   13   12   14   17   32                                             
CONECT   14   13   16   15                                                  
CONECT   15   14   33   34                                                  
CONECT   16   14   35   36   37                                             
CONECT   17   18   13   38   39                                             
CONECT   18   10   19   17   40                                             
CONECT   19   18   41                                                       
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    7                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

RDKit          3D

41 41  0  0  0  0  0  0  0  0999 V2000
    0.4623    1.2063   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.2189   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    2.2738   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    3.1665   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    2.4845    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.9348    1.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.5051    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.0705   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.4573   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -0.4333    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6700    0.6304    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675   -1.6867   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -2.8903    0.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7097   -4.0942    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -4.6368    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -4.7079   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2682    1.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.9680    1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2852   -0.0845    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.0014   -3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.4010   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    1.7959   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    2.9185   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    3.4847   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    4.0843   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.9719    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.5722    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.2903    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.8518   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.5965   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.8314   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -3.1999    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -4.2416    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -5.5094    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -4.9720   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -5.6212   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -4.0067   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.0572    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -2.9025    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1971    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.6904    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
  4  5  1  0
 12 10  1  0
  5  7  1  0
 10 18  1  0
  5  6  2  0
 10  8  1  6
  2  1  2  3
  8  9  2  0
  8  2  1  0
 18 19  1  0
 18 17  1  0
 10 11  1  0
  2  3  1  0
 13 14  1  0
 17 13  1  0
 14 16  1  0
  3  4  1  0
 14 15  2  3
 18 40  1  6
 17 38  1  0
 17 39  1  0
 13 32  1  6
 12 30  1  0
 12 31  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  1 20  1  0
  1 21  1  0
 19 41  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 15 33  1  0
 15 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4-[(1-Methyl-2a-hydroxy-4a-isopropenylcyclopentane-1b-yl)carbonyl]-4-pentenoate	Generator
4-[(1-Methyl-2a-hydroxy-4a-isopropenylcyclopentane-1b-yl)carbonyl]-4-pentenoic acid	Generator
4-[(1-Methyl-2alpha-hydroxy-4alpha-isopropenylcyclopentane-1beta-yl)carbonyl]-4-pentenoate	Generator
4-[(1-Methyl-2α-hydroxy-4α-isopropenylcyclopentane-1β-yl)carbonyl]-4-pentenoate	Generator
4-[(1-Methyl-2α-hydroxy-4α-isopropenylcyclopentane-1β-yl)carbonyl]-4-pentenoic acid	Generator

Chemical Formula

C₁₅H₂₂O₄

Average Mass

266.3370 Da

Monoisotopic Mass

266.15181 Da

IUPAC Name

4-[(1R,2R,4R)-2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclopentanecarbonyl]pent-4-enoic acid

Traditional Name

4-[(1R,2R,4R)-2-hydroxy-1-methyl-4-(prop-1-en-2-yl)cyclopentanecarbonyl]pent-4-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])C(=C([H])[H])C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C15H22O4/c1-9(2)11-7-12(16)15(4,8-11)14(19)10(3)5-6-13(17)18/h11-12,16H,1,3,5-8H2,2,4H3,(H,17,18)/t11-,12+,15+/m0/s1

InChI Key

RTIKAOAEFATPRE-YWPYICTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Artemisia alba	JEOL database	Maggio, A., et al, Tetrahedron Lett. 52, 4543 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
B'-hydroxy-alpha,beta-unsaturated-ketone
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclopentanol
Alpha,beta-unsaturated ketone
Acryloyl-group
Cyclic alcohol
Enone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.66	ALOGPS
logP	2.49	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.16 m³·mol⁻¹	ChemAxon
Polarizability	28.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

28289019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101958930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maggio, A., et al. (2011). Maggio, A., et al, Tetrahedron Lett. 52, 4543 (2011). Tetrahedron Lett.

Showing NP-Card for artalbic acid (NP0040735)

MOL for NP0040735 (artalbic acid)

3D MOL for NP0040735 (artalbic acid)

3D SDF for NP0040735 (artalbic acid)

3D-SDF for NP0040735 (artalbic acid)

PDB for NP0040735 (artalbic acid)

3D PDB for NP0040735 (artalbic acid)

SMILES for NP0040735 (artalbic acid)

INCHI for NP0040735 (artalbic acid)

Structure for NP0040735 (artalbic acid)

3D Structure for NP0040735 (artalbic acid)