NP-MRD: Showing NP-Card for labdanecaryophyllic acid (NP0040320)

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Record Information

Version

2.0

Created at

2021-06-20 22:31:06 UTC

Updated at

2021-06-30 00:14:10 UTC

NP-MRD ID

NP0040320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

labdanecaryophyllic acid

Provided By

JEOL Database JEOL Logo

Description

labdanecaryophyllic acid is found in Calocedrus macrolepis var. formosana. labdanecaryophyllic acid was first documented in 2011 (Hsien, C.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100313D          

 91 95  0  0  0  0            999 V2000
    2.0607   -4.7836   -4.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.2816   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -5.0859   -2.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9361   -4.7850   -1.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0197   -3.8787   -0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247   -4.6710    0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2573   -3.8582    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -2.5151    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.8448    2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.6447    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1497   -0.3975    1.2667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7311    0.8863    1.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1307    1.4158    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.3237   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    2.1065   -0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5866    3.2399    0.0419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0671    2.7717    1.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8853    3.8494    2.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1765    4.2312    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    5.1783    2.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    5.8444    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    5.6559    3.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    3.2360    3.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2096    2.6031    4.4028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4791    1.5437    3.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0916    2.0728    2.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2489    3.0607    2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -2.4805   -0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8276   -2.7229    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -2.9165    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7493    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.6715   -1.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0896   -1.1282   -2.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4661   -2.1788   -3.4989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5414   -2.9262   -4.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5617   -2.9225   -5.5133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1840   -1.6761   -4.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7196   -0.3526   -5.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.7214   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -5.7691   -4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -4.2268   -5.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -5.0023   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -6.1496   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.7564   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -4.3961   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -3.6922   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -5.5317    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -5.0790    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -4.4300    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -1.2552    3.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -1.2011    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.5680    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.2905   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.1172    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.7296    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.5984    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.8446    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    1.7253   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    2.5119   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.3823   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    3.6356   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    4.0498    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.9749    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    4.7784    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    4.8855    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    3.3438    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    6.5052    3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    2.4573    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    3.9840    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    3.3639    4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.1309    5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.7494    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    1.1015    4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    3.8818    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    2.5403    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    3.5098    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -2.9359    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -2.2501   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.8015   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.3659   -3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.6018   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.8390   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.2723   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -3.8102   -5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -2.7709   -6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.2186   -6.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.4956   -4.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.3027   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.6804   -4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.9327   -4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.5807   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 28  1  0  0  0  0
 12 11  1  0  0  0  0
 26 12  1  0  0  0  0
 24 25  1  0  0  0  0
 23 18  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 26 25  1  0  0  0  0
  8  9  1  0  0  0  0
 26 17  1  0  0  0  0
 13 14  2  3  0  0  0
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  5  4  1  0  0  0  0
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  2 35  1  0  0  0  0
 13 15  1  0  0  0  0
  2  1  2  3  0  0  0
 35 34  1  0  0  0  0
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 22 67  1  0  0  0  0
 31 77  1  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    2.0607   -4.7836   -4.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.2816   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -5.0859   -2.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -4.7850   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.8787   -0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247   -4.6710    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -3.8582    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3000   -1.8448    2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.6447    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1497   -0.3975    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8853    3.8494    2.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1765    4.2312    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    5.1783    2.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    5.8444    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    5.6559    3.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    3.2360    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.6031    4.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.5437    3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8208   -2.9165    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100313D          

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M  END
> <DATABASE_ID>
NP0040320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O4/c1-21-9-12-24-13-10-23(3)28(35(24,31(38)39)18-15-26-25(21)20-32(26,4)5)19-27-22(2)11-14-29-33(27,6)16-8-17-34(29,7)30(36)37/h10,24-29H,1-2,8-9,11-20H2,3-7H3,(H,36,37)(H,38,39)/t24-,25+,26+,27+,28+,29+,33+,34-,35-/m0/s1

> <INCHI_KEY>
FQVQIPYEGQEYHR-OOBPZHSXSA-N

> <FORMULA>
C35H52O4

> <MOLECULAR_WEIGHT>
536.797

> <EXACT_MASS>
536.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.96628958196849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7S,11S,15R)-15-{[(1R,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.0^{4,7}]pentadec-13-ene-1-carboxylic acid

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
8.361283186333331

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.978288061168131

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.236557294555643

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
156.48080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,11S,15R)-15-{[(1R,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.0^{4,7}]pentadec-13-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    2.0607   -4.7836   -4.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.2816   -4.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -5.0859   -2.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -4.7850   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.8787   -0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247   -4.6710    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -3.8582    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -2.5151    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.8448    2.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -1.6447    0.5528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1497   -0.3975    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.8863    1.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1307    1.4158    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.3237   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    2.1065   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    3.2399    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    2.7717    1.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8853    3.8494    2.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1765    4.2312    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    5.1783    2.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    5.8444    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    5.6559    3.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    3.2360    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.6031    4.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    1.5437    3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    2.0728    2.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2489    3.0607    2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -2.4805   -0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8276   -2.7229    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -2.9165    1.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7493    0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.6715   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.1282   -2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -2.1788   -3.4989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5414   -2.9262   -4.4207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5617   -2.9225   -5.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.6761   -4.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7196   -0.3526   -5.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.7214   -4.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -5.7691   -4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249   -4.2268   -5.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -5.0023   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -6.1496   -3.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.7564   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -4.3961   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -3.6922   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -5.5317    0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -5.0790    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -4.4300    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736   -1.2552    3.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -1.2011    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.5680    2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -1.2905   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.1172    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.7296    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.5984    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.8446    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644    1.7253   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    2.5119   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.3823   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    3.6356   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    4.0498    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.9749    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    4.7784    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    4.8855    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    3.3438    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    6.5052    3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    2.4573    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    3.9840    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    3.3639    4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.1309    5.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.7494    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    1.1015    4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    3.8818    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    2.5403    3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    3.5098    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -2.9359    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -2.2501   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -0.8015   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.3659   -3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.6018   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -2.8390   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -2.2723   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -3.8102   -5.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -2.7709   -6.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450   -0.2186   -6.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.4956   -4.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.3027   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.6804   -4.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.9327   -4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.5807   -5.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 28  1  0
 12 11  1  0
 26 12  1  0
 24 25  1  0
 23 18  1  0
 18 17  1  0
 10  8  1  0
 28  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
 26 25  1  0
  8  9  1  0
 26 17  1  0
 13 14  2  3
 17 16  1  0
  5  4  1  0
 16 15  1  0
  4  3  1  0
  3  2  1  0
  2 35  1  0
 13 15  1  0
  2  1  2  3
 35 34  1  0
 34 33  1  0
 26 27  1  1
 33 32  1  0
 28 32  1  0
 24 23  1  0
 28 29  1  1
 34 37  1  0
 34 82  1  1
 12 56  1  1
 37 38  1  6
 37 36  1  0
 37 39  1  0
 17 63  1  6
 35 83  1  6
 36 35  1  0
 20 21  2  0
 18 20  1  1
 20 22  1  0
 12 13  1  0
 29 30  2  0
 18 19  1  0
 29 31  1  0
 10 11  1  0
 36 84  1  0
 36 85  1  0
 24 70  1  0
 24 71  1  0
 23 68  1  0
 23 69  1  0
 25 72  1  0
 25 73  1  0
 16 61  1  0
 16 62  1  0
 11 54  1  0
 11 55  1  0
 15 59  1  0
 15 60  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 10 53  1  6
  5 46  1  6
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 14 57  1  0
 14 58  1  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  1 40  1  0
  1 41  1  0
 33 80  1  0
 33 81  1  0
 32 78  1  0
 32 79  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 22 67  1  0
 31 77  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       2.061  -4.784  -4.744  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.037  -4.282  -4.031  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.385  -5.086  -2.933  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.936  -4.785  -1.527  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.020  -3.879  -0.659  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.425  -4.671   0.587  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.257  -3.858   1.519  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.328  -2.515   1.512  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.300  -1.845   2.445  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.490  -1.645   0.553  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.150  -0.398   1.267  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.731   0.886   1.389  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.131   1.416   0.018  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.387   1.324  -0.449  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.045   2.107  -0.764  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.587   3.240   0.042  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.067   2.772   1.436  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.885   3.849   2.244  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.176   4.231   1.478  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.140   5.178   2.421  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.624   5.844   1.537  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.126   5.656   3.679  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.339   3.236   3.596  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.210   2.603   4.403  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.479   1.544   3.585  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.092   2.073   2.243  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.249   3.061   2.574  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.608  -2.481  -0.263  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.828  -2.723   0.663  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.821  -2.917   1.868  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.015  -2.749   0.025  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.098  -1.672  -1.521  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.090  -1.128  -2.544  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.466  -2.179  -3.499  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.541  -2.926  -4.421  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.562  -2.922  -5.513  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.184  -1.676  -4.815  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.720  -0.353  -5.428  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.709  -1.721  -4.725  0.00  0.00           C+0
HETATM   40  H   UNK     0       2.467  -5.769  -4.537  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.525  -4.227  -5.553  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.706  -5.002  -2.978  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.578  -6.150  -3.134  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.047  -5.756  -1.025  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.956  -4.396  -1.594  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.909  -3.692  -1.206  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.022  -5.532   0.258  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.432  -5.079   1.135  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.852  -4.430   2.229  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.774  -1.255   3.201  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.983  -1.201   1.883  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.922  -2.568   2.984  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.224  -1.291  -0.176  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.084  -0.117   0.774  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.434  -0.730   2.270  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.643   0.598   1.921  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.174   0.845   0.126  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.664   1.725  -1.419  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.431   2.512  -1.707  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.729   1.382  -1.037  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.426   3.636  -0.540  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.144   4.050   0.128  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.799   1.975   1.231  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.964   4.778   0.554  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.813   4.886   2.087  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.764   3.344   1.218  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.643   6.505   3.599  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.090   2.457   3.401  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.846   3.984   4.218  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.514   3.364   4.769  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.635   2.131   5.297  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.210   0.749   3.402  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.322   1.101   4.191  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.940   3.882   3.222  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.057   2.540   3.103  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.690   3.510   1.680  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.656  -2.936   0.743  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.851  -2.250  -2.068  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.661  -0.802  -1.158  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.626  -0.366  -3.123  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.735  -0.602  -2.063  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.153  -2.839  -2.962  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.385  -2.272  -4.692  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.207  -3.810  -5.508  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.203  -2.771  -6.537  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.145  -0.219  -6.429  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.039   0.496  -4.813  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.370  -0.303  -5.528  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.065  -2.680  -4.332  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.082  -0.933  -4.063  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.164  -1.581  -5.712  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    3   35    1                                                  
CONECT    3    4    2   42   43                                             
CONECT    4    5    3   44   45                                             
CONECT    5   28    6    4   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   49                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   50   51   52                                             
CONECT   10   28    8   11   53                                             
CONECT   11   12   10   54   55                                             
CONECT   12   11   26   56   13                                             
CONECT   13   14   15   12                                                  
CONECT   14   13   57   58                                                  
CONECT   15   16   13   59   60                                             
CONECT   16   17   15   61   62                                             
CONECT   17   18   26   16   63                                             
CONECT   18   23   17   20   19                                             
CONECT   19   18   64   65   66                                             
CONECT   20   21   18   22                                                  
CONECT   21   20                                                            
CONECT   22   20   67                                                       
CONECT   23   18   24   68   69                                             
CONECT   24   25   23   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   12   25   17   27                                             
CONECT   27   26   74   75   76                                             
CONECT   28   10    5   32   29                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   77                                                       
CONECT   32   33   28   78   79                                             
CONECT   33   34   32   80   81                                             
CONECT   34   35   33   37   82                                             
CONECT   35    2   34   83   36                                             
CONECT   36   37   35   84   85                                             
CONECT   37   34   38   36   39                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89   90   91                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₄

Average Mass

536.7970 Da

Monoisotopic Mass

536.38656 Da

IUPAC Name

(1S,4R,7S,11S,15R)-15-{[(1R,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.0^{4,7}]pentadec-13-ene-1-carboxylic acid

Traditional Name

(1S,4R,7S,11S,15R)-15-{[(1R,4aR,5S,8aR)-5-carboxy-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-5,5,14-trimethyl-8-methylidenetricyclo[9.4.0.0^{4,7}]pentadec-13-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C(=O)O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H52O4/c1-21-9-12-24-13-10-23(3)28(35(24,31(38)39)18-15-26-25(21)20-32(26,4)5)19-27-22(2)11-14-29-33(27,6)16-8-17-34(29,7)30(36)37/h10,24-29H,1-2,8-9,11-20H2,3-7H3,(H,36,37)(H,38,39)/t24-,25+,26+,27+,28+,29+,33+,34-,35-/m0/s1

InChI Key

FQVQIPYEGQEYHR-OOBPZHSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Calocedrus formosana	JEOL database	Hsien, C.-L., et al, Tetrahedron Lett. 52, 515 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.63	ALOGPS
logP	8.36	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.48 m³·mol⁻¹	ChemAxon
Polarizability	62.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hsien, C.-L., et al. (2011). Hsien, C.-L., et al, Tetrahedron Lett. 52, 515 (2011). Tetrahedron Lett.

Showing NP-Card for labdanecaryophyllic acid (NP0040320)

MOL for NP0040320 (labdanecaryophyllic acid)

3D MOL for NP0040320 (labdanecaryophyllic acid)

3D SDF for NP0040320 (labdanecaryophyllic acid)

3D-SDF for NP0040320 (labdanecaryophyllic acid)

PDB for NP0040320 (labdanecaryophyllic acid)

3D PDB for NP0040320 (labdanecaryophyllic acid)

SMILES for NP0040320 (labdanecaryophyllic acid)

INCHI for NP0040320 (labdanecaryophyllic acid)

Structure for NP0040320 (labdanecaryophyllic acid)

3D Structure for NP0040320 (labdanecaryophyllic acid)