NP-MRD: Showing NP-Card for Cladobotric acid A (NP0006171)

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Record Information

Version

2.0

Created at

2020-12-09 03:13:08 UTC

Updated at

2021-07-15 16:54:02 UTC

NP-MRD ID

NP0006171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cladobotric acid A

Provided By

NPAtlas

Description

Cladobotric acid A, also known as cladobotrate a, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Cladobotric acid A is found in Cladobotryum sp. Based on a literature review very few articles have been published on Cladobotric acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 66 68  0  0  0  0            999 V2000
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   -1.3820   -1.2008   -0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118253D          

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   -2.1448    0.3253   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.2985   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.9777    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0810    4.2441   -0.2623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5364    4.8174    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    6.2287    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    4.1784    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.7684    2.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1817    2.1327    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1234    0.6964    0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9751   -0.2007    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.1652    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.8877   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5747   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.6410   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.3539   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -2.3876   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5813   -2.1148   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9714   -1.9698   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2279   -2.1766   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -2.6445   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.0682   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2743    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.4578   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3903    0.0207   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    2.8638   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    3.3837    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    3.8866   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    4.9497   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7061    6.2938    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9738    2.7873    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.2106    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.3608    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.4828    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.2588    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.1817   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.9080    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.4565   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -2.6642   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.3332   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -1.6396   -1.8717 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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  7  5  1  0  0  0  0
 21  9  1  0  0  0  0
 20 14  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  1  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
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 15 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
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 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006171

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25+,26+/m1/s1

> <INCHI_KEY>
UMJNSMGAKMOMGN-UCGSJFBRSA-N

> <FORMULA>
C26H36O4

> <MOLECULAR_WEIGHT>
412.57

> <EXACT_MASS>
412.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.279300364468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.979303912

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.853690291500246

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.252726416329125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7375958669791016

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
124.77309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3034   -4.0701    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -4.3597    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -3.1339   -0.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5636   -1.9820    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3414   -2.0501    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2008   -0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5886   -1.7512   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.2896    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4759    0.5731    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    1.0205   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.3253   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.2985   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.9777    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0810    4.2441   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    4.8174    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    6.2287    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    4.1784    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.7684    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    2.1327    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1234    0.6964    0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9751   -0.2007    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.1652    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.8877   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5747   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.6410   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.3539   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -2.3876   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3966   -4.8010    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3027   -1.3617    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -2.1766   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -2.6445   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2225    2.3608    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.4828    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.2588    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.1817   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.9080    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0165   -2.6642   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.3332   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -1.6396   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  2  0
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 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  7  5  1  0
 21  9  1  0
 20 14  1  0
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  1 33  1  0
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  2 35  1  0
  3 36  1  6
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 26 64  1  0
 27 65  1  0
 30 66  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      -4.303  -4.070   1.726  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.349  -4.360   0.586  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.140  -3.134  -0.274  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.510  -2.747  -0.823  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.564  -1.982   0.462  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.341  -2.050   1.082  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.382  -1.201  -0.037  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.589  -1.751  -1.207  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.359   0.290   0.237  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.476   0.573   1.050  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.553   1.020  -1.011  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.145   0.325  -2.211  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.242   2.299  -1.081  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.703   2.978   0.110  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.081   4.244  -0.262  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.536   4.817   1.038  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.027   6.229   1.010  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.536   4.178   2.188  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.079   2.768   2.382  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.182   2.133   0.964  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.123   0.696   0.998  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.975  -0.201   0.669  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.092   0.165   0.117  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.100  -0.888  -0.144  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.256  -0.575  -0.704  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.218  -1.641  -0.943  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.375  -1.354  -1.499  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.363  -2.388  -1.754  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.111  -3.568  -1.442  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.581  -2.115  -2.335  0.00  0.00           O+0
HETATM   31  H   UNK     0      -5.346  -4.139   1.329  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.223  -4.928   2.450  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.093  -3.105   2.187  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.836  -5.127  -0.052  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.397  -4.801   0.944  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.531  -3.448  -1.138  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.362  -2.354  -1.848  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.150  -3.636  -0.899  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.971  -1.970  -0.155  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.303  -1.362   1.052  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.228  -2.177  -2.010  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.014  -2.644  -0.829  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.176  -1.068  -1.582  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.293   0.274   1.991  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.836  -0.458  -1.908  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.792   1.071  -2.778  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.390   0.021  -2.949  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.371   2.864  -1.990  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.552   3.384   0.748  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.976   3.887  -0.820  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.531   4.950  -0.840  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.159   6.901   0.800  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.706   6.294   0.124  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.537   6.513   1.955  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.893   4.689   3.094  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.974   2.787   2.712  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.722   2.211   3.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.222   2.361   0.683  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.426   0.483   2.098  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.834  -1.259   0.915  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.345   1.182  -0.179  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.911  -1.908   0.113  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.462   0.457  -0.970  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.016  -2.664  -0.679  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.576  -0.333  -1.761  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.347  -1.640  -1.872  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4    5   36                                             
CONECT    4    3   37   38   39                                             
CONECT    5    3    6    7   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9    5                                             
CONECT    8    7   41   42   43                                             
CONECT    9    7   10   11   21                                             
CONECT   10    9   44                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   45   46   47                                             
CONECT   13   11   14   48                                                  
CONECT   14   13   15   20   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   18                                                  
CONECT   17   16   52   53   54                                             
CONECT   18   16   19   55                                                  
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   14   58                                             
CONECT   21   20   22    9   59                                             
CONECT   22   21   23   60                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   66                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

RDKit          3D

66 68  0  0  0  0  0  0  0  0999 V2000
   -4.3034   -4.0701    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -4.3597    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -3.1339   -0.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5098   -2.7466   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.9820    0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3414   -2.0501    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2008   -0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5886   -1.7512   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.2896    0.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4759    0.5731    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    1.0205   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.3253   -2.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.2985   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.9777    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0810    4.2441   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    4.8174    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    6.2287    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    4.1784    2.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.7684    2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    2.1327    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1234    0.6964    0.9982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9751   -0.2007    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.1652    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -0.8877   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5747   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.6410   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.3539   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -2.3876   -1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -3.5679   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813   -2.1148   -2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -4.1390    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.9284    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933   -3.1048    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -5.1265   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -4.8010    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -3.4481   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -2.3539   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -3.6361   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -1.9698   -0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -1.3617    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -2.1766   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -2.6445   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -1.0682   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2743    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.4578   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    1.0710   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.0207   -2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    2.8638   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    3.3837    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    3.8866   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    4.9497   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    6.9010    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    6.2938    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    6.5132    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    4.6891    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    2.7873    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    2.2106    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.3608    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.4828    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.2588    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.1817   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.9080    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.4565   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -2.6642   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.3332   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3472   -1.6396   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  7  5  1  0
 21  9  1  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  6
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  1
  8 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  1
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  6
 21 59  1  1
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cladobotrate a	Generator

Chemical Formula

C₂₆H₃₆O₄

Average Mass

412.5700 Da

Monoisotopic Mass

412.26136 Da

IUPAC Name

(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

Traditional Name

(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H]1O[C@]1(C)[C@@]1(O)[C@@H](\C=C\C=C\C=C\C(O)=O)[C@@H]2CC=C(C)C[C@H]2C=C1C

InChI Identifier

InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25+,26+/m1/s1

InChI Key

UMJNSMGAKMOMGN-UCGSJFBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladobotryum sp.	NPAtlas	16408955

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Tertiary alcohol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.5	ALOGPS
logP	4.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.77 m³·mol⁻¹	ChemAxon
Polarizability	48.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001301

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9843482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11668750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cladobotric acid A (NP0006171)

MOL for NP0006171 (Cladobotric acid A)

3D MOL for NP0006171 (Cladobotric acid A)

3D SDF for NP0006171 (Cladobotric acid A)

3D-SDF for NP0006171 (Cladobotric acid A)

PDB for NP0006171 (Cladobotric acid A)

3D PDB for NP0006171 (Cladobotric acid A)

SMILES for NP0006171 (Cladobotric acid A)

INCHI for NP0006171 (Cladobotric acid A)

Structure for NP0006171 (Cladobotric acid A)

3D Structure for NP0006171 (Cladobotric acid A)