NP-MRD: Showing NP-Card for Ceriporic acid D (NP0008026)

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Record Information

Version

2.0

Created at

2020-12-09 05:38:40 UTC

Updated at

2021-07-15 16:59:13 UTC

NP-MRD ID

NP0008026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ceriporic acid D

Provided By

NPAtlas

Description

Ceriporic acid D, also known as ceripate D, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Ceriporic acid D is found in Ceriporiopsis. Ceriporic acid D was first documented in 2008 (PMID: 18835612). Based on a literature review very few articles have been published on Ceriporic acid D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 61 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106063D          

 61 60  0  0  0  0            999 V2000
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   -8.7690    0.3995   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -0.0689   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2773   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.7024    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    1.0698    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.6009    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.1911    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.9153    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.8696    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.9483    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.0885    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.0883    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -2.1181    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.3010    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.1008    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    0.9879    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.9481    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.1217    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.5286    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    2.2099    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0841    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.0507    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.8695    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.2511   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2107   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -1.8358   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.8373   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.7721   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -1.6487   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    1.3689   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    0.5821   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344    1.2432   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.4871   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    0.8740   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -2.9129   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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
  9 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  2  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
 17 18  1  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
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  6  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008026

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10+/t19-/m1/s1

> <INCHI_KEY>
BQGIGMHUCMNPDK-ZHACJKMWSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.515

> <EXACT_MASS>
352.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29373636145452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(7E)-hexadec-7-en-1-yl]-3-methylidenebutanedioic acid

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.902419278666668

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.949723805991677

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1940566322618436

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
102.62099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(7E)-hexadec-7-en-1-yl]-3-methylidenebutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.6895    0.3604   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090    0.4305   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6821    0.6110   -2.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0806    0.2371    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.1802    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.0350    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0350    2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.1972    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.2240    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.0327    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.0098    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    1.2802    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.2310    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.0894    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.2505   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.8820   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.7600   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.5247   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    0.5210   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.8058   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.6944   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -2.0950   -1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340    0.2637    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7690    0.3995   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -0.0689   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2773   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.7024    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    1.0698    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.6009    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9729    0.9153    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.8696    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.9483    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.0885    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.0883    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -2.1181    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.3010    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.1008    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    0.9879    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.9481    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.1217    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.5286    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    2.2099    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0841    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.0507    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.8695    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.2511   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2107   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -1.8358   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.8373   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.7721   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -1.6487   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    1.3689   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    0.5821   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344    1.2432   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.4871   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    0.8740   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -2.9129   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  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      -7.689   0.360  -0.265  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.809   0.431  -1.247  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.335   0.562  -2.623  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.522   0.629  -3.553  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.682   0.611  -2.885  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.349   0.381  -0.998  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.081   0.237   0.460  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.598   0.180   0.779  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.480   0.035   2.283  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.056  -0.035   2.749  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.320  -1.197   2.158  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.098  -1.224   2.654  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.836   0.033   2.281  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.917   0.010   1.534  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.609   1.280   1.193  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.008   1.231   1.716  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.775   0.089   1.141  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.829   0.251  -0.383  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.618  -0.882  -0.963  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.676  -0.760  -2.456  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.341   0.525  -2.855  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.736   0.521  -2.273  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.827  -0.806  -1.736  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.956  -0.694  -2.638  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.280  -2.095  -1.462  0.00  0.00           O+0
HETATM   26  H   UNK     0      -7.334   0.264   0.752  0.00  0.00           H+0
HETATM   27  H   UNK     0      -8.769   0.400  -0.475  0.00  0.00           H+0
HETATM   28  H   UNK     0      -9.311  -0.069  -2.439  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.897   1.277  -1.453  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.553  -0.702   0.812  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.497   1.070   1.040  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.077  -0.601   0.221  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.188   1.191   0.532  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.973   0.915   2.727  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.061  -0.870   2.558  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.582   0.948   2.482  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.054  -0.089   3.840  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.280  -1.088   1.055  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.811  -2.118   2.477  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.131  -1.301   3.776  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.601  -2.101   2.243  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.473   0.988   2.634  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.273  -0.948   1.182  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.082   2.122   1.742  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.549   1.529   0.113  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.523   2.210   1.576  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.996   1.084   2.835  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.811   0.051   1.549  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.283  -0.870   1.375  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.208   1.251  -0.570  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.753   0.211  -0.721  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.113  -1.836  -0.711  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.637  -0.837  -0.514  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.630  -0.772  -2.833  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.162  -1.649  -2.927  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.749   1.369  -2.471  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.395   0.582  -3.973  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.334   1.243  -2.884  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.194  -0.487  -2.389  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.743   0.874  -1.224  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.712  -2.913  -1.581  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3   28                                                       
CONECT    6    2    7   23   29                                             
CONECT    7    6    8   30   31                                             
CONECT    8    7    9   32   33                                             
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   36   37                                             
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   42                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16   44   45                                             
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   19   50   51                                             
CONECT   19   18   20   52   53                                             
CONECT   20   19   21   54   55                                             
CONECT   21   20   22   56   57                                             
CONECT   22   21   58   59   60                                             
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   61                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   25                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

RDKit          3D

61 60  0  0  0  0  0  0  0  0999 V2000
   -7.6895    0.3604   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8090    0.4305   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3348    0.5622   -2.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5216    0.6290   -3.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6821    0.6110   -2.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    0.3807   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0806    0.2371    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.1802    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    0.0350    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0350    2.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.1972    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -1.2240    2.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.0327    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.0098    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    1.2802    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.2310    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.0894    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.2505   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -0.8820   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   -0.7600   -2.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.5247   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7362    0.5210   -2.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -0.8058   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.6944   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -2.0950   -1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340    0.2637    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7690    0.3995   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3109   -0.0689   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    1.2773   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -0.7024    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974    1.0698    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.6009    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.1911    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.9153    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.8696    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.9483    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.0885    3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.0883    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -2.1181    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.3010    3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -2.1008    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    0.9879    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -0.9481    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.1217    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.5286    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    2.2099    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    1.0841    2.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    0.0507    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -0.8695    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    1.2511   -0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2107   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -1.8358   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6368   -0.8373   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -0.7721   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -1.6487   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    1.3689   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948    0.5821   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344    1.2432   -2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.4871   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    0.8740   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117   -2.9129   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  6
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ceripate D	Generator
Ceripic acid D	Generator
trans-7-Hexadecenylitaconic acid	MeSH
2-[(7E)-Hexadec-7-en-1-yl]-3-methylidenebutanedioate	Generator

Chemical Formula

C₂₁H₃₆O₄

Average Mass

352.5150 Da

Monoisotopic Mass

352.26136 Da

IUPAC Name

(2R)-2-[(7E)-hexadec-7-en-1-yl]-3-methylidenebutanedioic acid

Traditional Name

(2R)-2-[(7E)-hexadec-7-en-1-yl]-3-methylidenebutanedioic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCC(C(O)=O)C(=C)C(O)=O

InChI Identifier

InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10+

InChI Key

BQGIGMHUCMNPDK-ZHACJKMWSA-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
Ceriporiopsis	NPAtlas	18835612

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.04	ALOGPS
logP	6.9	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.19	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	17	ChemAxon
Refractivity	102.62 m³·mol⁻¹	ChemAxon
Polarizability	42.29 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA017296

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25172104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nishimura H, Tsuda S, Shimizu H, Ohashi Y, Watanabe T, Honda Y, Watanabe T: De novo synthesis of (Z)- and (E)-7-hexadecenylitaconic acids by a selective lignin-degrading fungus, Ceriporiopsis subvermispora. Phytochemistry. 2008 Oct;69(14):2593-602. doi: 10.1016/j.phytochem.2008.07.014. Epub 2008 Oct 4. [PubMed:18835612 ]

Showing NP-Card for Ceriporic acid D (NP0008026)

MOL for NP0008026 (Ceriporic acid D)

3D MOL for NP0008026 (Ceriporic acid D)

3D SDF for NP0008026 (Ceriporic acid D)

3D-SDF for NP0008026 (Ceriporic acid D)

PDB for NP0008026 (Ceriporic acid D)

3D PDB for NP0008026 (Ceriporic acid D)

SMILES for NP0008026 (Ceriporic acid D)

INCHI for NP0008026 (Ceriporic acid D)

Structure for NP0008026 (Ceriporic acid D)

3D Structure for NP0008026 (Ceriporic acid D)