NP-MRD: Showing NP-Card for CJ-13,981 (NP0004039)

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Record Information

Version

2.0

Created at

2020-12-09 01:32:57 UTC

Updated at

2021-07-15 16:48:04 UTC

NP-MRD ID

NP0004039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CJ-13,981

Provided By

NPAtlas

Description

CJ-13,981 is found in Unknown-fungus sp. 15036. CJ-13,981 was first documented in 2001 (PMID: 11858656). Based on a literature review very few articles have been published on 1-(dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylic acid (PMID: 29953238).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118033D          

 55 54  0  0  0  0            999 V2000
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    1.9394    1.3939   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -0.9544   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.3083   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    2.0843   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9099   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.7721   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.2349   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.1322   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.6153   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.7885   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022   -0.3509   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.4571    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.1436    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.4316    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.9810    4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.8601    1.8605 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  1  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
  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 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
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  6  0  0  0
 16 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
 22 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004039

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h2,14,25H,1,3-13H2,(H,19,20)(H,21,22)(H,23,24)/t14-,18-/m1/s1

> <INCHI_KEY>
ALOMKPFWZVIIET-UHFFFAOYSA-N

> <FORMULA>
C18H30O7

> <MOLECULAR_WEIGHT>
358.431

> <EXACT_MASS>
358.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18260836842653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-1-(dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
3.806566155

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.126350418503113

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5616115611820254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.264258868214562

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
90.85349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
    5.9718   -0.3127    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    0.6368    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.3322    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.2556    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    1.0607   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -0.3401   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -0.5623   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.3372   -2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.0975   -1.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    1.0589   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.9461   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827   -0.3993   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881   -0.7110   -0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7219    0.1269   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    1.0617   -1.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0140   -0.0223   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.8355    0.9793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4112   -1.8462    1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.2062    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090   -1.3706    3.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -1.2280    3.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -1.6829    4.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.4293    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    0.4529    2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.6381    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -1.3161    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2894   -0.1200    4.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287    1.6339    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7188    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    0.5472    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.3303    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1016    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.2472   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.8212   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.0146   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.7067   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.2904   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.6010   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    0.0319   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.3939   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -0.9544   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.3083   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    2.0843   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9099   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.7721   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.2349   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.1322   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.6153   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.7885   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022   -0.3509   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.4571    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.1436    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.4316    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.9810    4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.8601    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  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  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  6
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 25 55  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       5.972  -0.313   3.069  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.001   0.637   2.177  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.553   0.332   0.773  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.396   1.256   0.502  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.870   1.061  -0.888  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.397  -0.340  -1.065  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.835  -0.562  -2.460  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.668   0.337  -2.752  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.524   0.098  -1.758  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.563   1.059  -2.172  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.803   0.946  -1.259  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.383  -0.399  -1.293  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588  -0.711  -0.481  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.722   0.127  -0.870  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.550   1.062  -1.691  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.014  -0.022  -0.402  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.334  -0.836   0.979  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.411  -1.846   1.277  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.580  -1.206   1.749  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.309  -1.371   3.209  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.161  -1.228   3.645  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.404  -1.683   4.003  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.828   0.429   1.588  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.749   0.453   2.276  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.485   1.638   1.449  0.00  0.00           O+0
HETATM   26  H   UNK     0       5.641  -1.316   2.855  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.289  -0.120   4.091  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.329   1.634   2.388  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.202  -0.719   0.705  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.402   0.547   0.111  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.693   2.330   0.647  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.596   1.102   1.275  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.677   1.247  -1.627  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.085   1.821  -1.086  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.306  -1.015  -1.026  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.724  -0.707  -0.267  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.642  -0.290  -3.166  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.553  -1.601  -2.621  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.262   0.032  -3.739  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.939   1.394  -2.821  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.253  -0.954  -1.819  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.903   0.308  -0.741  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.149   2.084  -2.082  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.871   0.910  -3.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.466   1.772  -1.551  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.369   1.235  -0.256  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.592  -1.132  -0.988  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.674  -0.615  -2.367  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.864  -1.789  -0.807  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.702  -0.351  -1.073  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.319  -2.457   0.522  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.972  -2.144   1.317  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.379  -0.432   1.622  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.099  -0.981   4.254  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.373   1.860   1.861  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3   28                                                  
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   31   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6    8   37   38                                             
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   17   49                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   50                                                       
CONECT   17   13   18   19   23                                             
CONECT   18   17   51                                                       
CONECT   19   17   20   52   53                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   54                                                       
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   55                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

RDKit          3D

55 54  0  0  0  0  0  0  0  0999 V2000
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    6.4021    0.5472    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.3303    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3057   -1.0146   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -0.7067   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.2904   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.6010   -2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    0.0319   -3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    1.3939   -2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -0.9544   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.3083   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    2.0843   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.9099   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.7721   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    1.2349   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.1322   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.6153   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.7885   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7022   -0.3509   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -2.4571    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -2.1436    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -0.4316    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.9810    4.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    1.8601    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 13 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
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 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
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 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  6
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
 25 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-(Dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylate	Generator

Chemical Formula

C₁₈H₃₀O₇

Average Mass

358.4310 Da

Monoisotopic Mass

358.19915 Da

IUPAC Name

(1S,2R)-1-(dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylic acid

Traditional Name

(1S,2R)-1-(dodec-11-en-1-yl)-2-hydroxypropane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(O)(C(CCCCCCCCCCC=C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-12-14(16(21)22)18(25,17(23)24)13-15(19)20/h2,14,25H,1,3-13H2,(H,19,20)(H,21,22)(H,23,24)

InChI Key

ALOMKPFWZVIIET-UHFFFAOYSA-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
Unknown-fungus sp. 15036	NPAtlas	11858656

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	3.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.85 m³·mol⁻¹	ChemAxon
Polarizability	38.18 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA002779

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8126283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watanabe S, Hirai H, Kambara T, Kojima Y, Nishida H, Sugiura A, Yamauchi Y, Yoshikawa N, Harwood HJ Jr, Huang LH, Kojima N: CJ-13,981 and CJ-13,982, new squalene synthase inhibitors. J Antibiot (Tokyo). 2001 Dec;54(12):1025-30. doi: 10.7164/antibiotics.54.1025. [PubMed:11858656 ]
Atkin L, Chen Z, Robertson A, Sturgess D, White JM, Rizzacasa MA: Synthesis of Alkyl Citrates (-)-CJ-13,981, (-)-CJ-13,982, and (-)-L-731,120 via a Cyclobutene Diester. Org Lett. 2018 Jul 20;20(14):4255-4258. doi: 10.1021/acs.orglett.8b01665. Epub 2018 Jun 28. [PubMed:29953238 ]

Showing NP-Card for CJ-13,981 (NP0004039)

MOL for NP0004039 (CJ-13,981)

3D MOL for NP0004039 (CJ-13,981)

3D SDF for NP0004039 (CJ-13,981)

3D-SDF for NP0004039 (CJ-13,981)

PDB for NP0004039 (CJ-13,981)

3D PDB for NP0004039 (CJ-13,981)

SMILES for NP0004039 (CJ-13,981)

INCHI for NP0004039 (CJ-13,981)

Structure for NP0004039 (CJ-13,981)

3D Structure for NP0004039 (CJ-13,981)