NP-MRD: Showing NP-Card for Polyketide apiosporic acid (NP0043956)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:42 UTC

Updated at

2021-06-22 17:42:42 UTC

NP-MRD ID

NP0043956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyketide apiosporic acid

Description

(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Polyketide apiosporic acid is found in Apiospora montagnei. It was first documented in 2004 (PMID: 15217297). Based on a literature review very few articles have been published on (1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 36 37  0  0  0  0            999 V2000
   -3.5822    0.9082    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8402    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270    1.8642   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.8661   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.8155    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    0.7657   -0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5361   -0.1722    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.3610   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5101    0.9217   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4483    0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5707   -1.6901    0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2691   -0.4878   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.5417    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -1.3148   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.3913   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -0.9030   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.8592    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.9232    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.1185    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1529    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.5654   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.5479   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0428    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.7499   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.3281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4155    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7872   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9625    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3541   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2867    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5500    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.2963   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.3696    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.4841   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.1127    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8798   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13  2  1  0  0  0  0
 12  5  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  1  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  1  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  1  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  1  0  0  0
 16 36  1  0  0  0  0
M  END

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.5822    0.9082    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8402    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270    1.8642   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.8661   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.8155    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    0.7657   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.1722    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.3610   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.9217   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4483    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.6901    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -0.4878   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.5417    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -1.3148   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.3913   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -0.9030   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.8592    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.9232    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.1185    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1529    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.5654   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.5479   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0428    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.7499   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.3281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4155    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7872   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9625    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3541   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2867    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5500    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.2963   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.3696    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.4841   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.1127    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8798   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  2  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  1
 16 36  1  0
M  END


  Mrv1652306242118183D          

 36 37  0  0  0  0            999 V2000
   -3.5822    0.9082    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8402    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270    1.8642   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.8661   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.8155    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    0.7657   -0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5361   -0.1722    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.3610   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5101    0.9217   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4483    0.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5707   -1.6901    0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2691   -0.4878   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.5417    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -1.3148   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.3913   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -0.9030   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.8592    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.9232    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.1185    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1529    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.5654   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.5479   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0428    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.7499   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.3281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4155    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7872   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9625    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3541   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2867    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5500    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.2963   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.3696    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.4841   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.1127    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8798   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13  2  1  0  0  0  0
 12  5  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  1  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  1  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  1  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  1  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043956

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-8-2-4-10-6-9(7-14)3-5-11(10)12(8)13(15)16/h2,4,8-12,14H,3,5-7H2,1H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LQQYYLGWHXPFKQ-LZQZFOIKSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.3

> <EXACT_MASS>
224.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.109811712669988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7429977726666666

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.690161872886865

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.690302375009759

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6221234343164275

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
62.40840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.5822    0.9082    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8402    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270    1.8642   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.8661   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.8155    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    0.7657   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.1722    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.3610   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.9217   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4483    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.6901    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -0.4878   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.5417    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -1.3148   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.3913   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -0.9030   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.8592    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.9232    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.1185    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1529    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.5654   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.5479   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0428    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.7499   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.3281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4155    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7872   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9625    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3541   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2867    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5500    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.2963   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.3696    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.4841   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.1127    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8798   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  2  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  1
 16 36  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.582   0.908   0.996  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.840   0.686  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.727   1.864  -0.329  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.434   1.866  -0.677  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.375   0.816   0.043  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.797   0.766  -0.489  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.536  -0.172   0.440  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.924  -0.361  -0.146  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.510   0.922  -0.191  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.840  -1.448   0.714  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.571  -1.690   0.012  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.269  -0.488  -0.278  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.636  -0.542   0.372  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.589  -1.315  -0.446  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.086  -2.391  -0.030  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.990  -0.903  -1.715  0.00  0.00           O+0
HETATM   17  H   UNK     0      -3.777   0.859   2.095  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.922   1.923   0.665  0.00  0.00           H+0
HETATM   19  H   UNK     0      -4.170   0.119   0.517  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.588   1.153   1.642  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.436   2.565  -0.764  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.042   2.548  -1.390  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.377   1.043   1.117  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.276   1.750  -0.461  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.761   0.328  -1.505  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.699   0.416   1.391  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.899  -0.787  -1.149  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.572  -0.963   0.540  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.237   1.354  -1.018  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.559  -2.287   0.474  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.685  -1.550   1.828  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.773  -2.296  -0.902  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.062  -2.370   0.659  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.473  -0.484  -1.390  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.491  -1.113   1.337  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.010  -0.880  -1.864  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   13   20                                             
CONECT    3    2    4   21                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6   12   23                                             
CONECT    6    5    7   24   25                                             
CONECT    7    6    8   10   26                                             
CONECT    8    7    9   27   28                                             
CONECT    9    8   29                                                       
CONECT   10    7   11   30   31                                             
CONECT   11   10   12   32   33                                             
CONECT   12   11   13    5   34                                             
CONECT   13   12   14    2   35                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   36                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   16                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

RDKit          3D

36 37  0  0  0  0  0  0  0  0999 V2000
   -3.5822    0.9082    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.8402    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270    1.8642   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    1.8661   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751    0.8155    0.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7966    0.7657   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.1722    0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.3610   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.9217   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -1.4483    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.6901    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -0.4878   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6361   -0.5417    0.3723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5888   -1.3148   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -2.3913   -0.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902   -0.9030   -1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.8592    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9223    1.9232    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.1185    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    1.1529    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    2.5654   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.5479   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.0428    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    1.7499   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.3281   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4155    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.7872   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.9625    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.3541   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593   -2.2867    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5500    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -2.2963   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.3696    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -0.4841   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.1127    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8798   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  2  1  0
 12  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  1
  3 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  7 26  1  1
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  6
 13 35  1  1
 16 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,2R,4AS,6R,8ar)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate	Generator
Apiospate	Generator
Apiospic acid	Generator

Chemical Formula

C₁₃H₂₀O₃

Average Mass

224.3000 Da

Monoisotopic Mass

224.14124 Da

IUPAC Name

(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(1R,2R,4aS,6R,8aR)-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@H](CO)CC[C@@]1([H])[C@@H]([C@H](C)C=C2)C(O)=O

InChI Identifier

InChI=1S/C13H20O3/c1-8-2-4-10-6-9(7-14)3-5-11(10)12(8)13(15)16/h2,4,8-12,14H,3,5-7H2,1H3,(H,15,16)/t8-,9-,10-,11-,12-/m1/s1

InChI Key

LQQYYLGWHXPFKQ-LZQZFOIKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, 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, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone, 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
Arthrinium arundinis	Linigton's dataset	15217297

Species Where Detected

Species Name	Source	Reference
Apiospora montagnei	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.87	ALOGPS
logP	1.74	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.41 m³·mol⁻¹	ChemAxon
Polarizability	25.11 Å³	ChemAxon
Number of Rings	2	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

9393419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11218365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Klemke C, Kehraus S, Wright AD, Konig GM: New secondary metabolites from the marine endophytic fungus Apiospora montagnei. J Nat Prod. 2004 Jun;67(6):1058-63. doi: 10.1021/np034061x. [PubMed:15217297 ]

Showing NP-Card for Polyketide apiosporic acid (NP0043956)

MOL for NP0043956 (Polyketide apiosporic acid)

3D MOL for NP0043956 (Polyketide apiosporic acid)

3D SDF for NP0043956 (Polyketide apiosporic acid)

3D-SDF for NP0043956 (Polyketide apiosporic acid)

PDB for NP0043956 (Polyketide apiosporic acid)

3D PDB for NP0043956 (Polyketide apiosporic acid)

SMILES for NP0043956 (Polyketide apiosporic acid)

INCHI for NP0043956 (Polyketide apiosporic acid)

Structure for NP0043956 (Polyketide apiosporic acid)

3D Structure for NP0043956 (Polyketide apiosporic acid)