NP-MRD: Showing NP-Card for Cinatrin C3 (NP0005535)

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Record Information

Version

2.0

Created at

2020-12-09 02:45:39 UTC

Updated at

2021-07-15 16:52:17 UTC

NP-MRD ID

NP0005535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinatrin C3

Provided By

NPAtlas

Description

3-Carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Cinatrin C3 is found in Circinotrichum. Cinatrin C3 was first documented in 1992 (PMID: 1548188). Based on a literature review very few articles have been published on 3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 56 56  0  0  0  0            999 V2000
    7.7599   -1.6859   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -2.0225   -0.5532 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5822   -0.7486   -0.8833 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6170    0.5517    0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1865    0.3131    0.3542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4726    1.6105    0.0776 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  1  0  0  0
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  1 27  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118193D          

 56 56  0  0  0  0            999 V2000
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    4.8143    2.0710    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    2.0255   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.2849   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.7677   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.3968    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.2127    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -0.2312    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.3312   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.3319    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    2.0606   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.8521   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.4325   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.2158    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.3509    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.7012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    0.1200   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.6756    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -2.4846    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.6700   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -0.6285    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586    1.4093    0.1717 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
  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 13  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 18 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  1  0  0  0
 26 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005535

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)13(16(21)26-24)14(15(19)20)25-17(18)22/h13-14,23-24H,2-12H2,1H3,(H,19,20)/t13-,14+,18-/m1/s1

> <INCHI_KEY>
DTFXURUKUSESHP-UHFFFAOYSA-N

> <FORMULA>
C18H30O8

> <MOLECULAR_WEIGHT>
374.43

> <EXACT_MASS>
374.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.442618451327206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.8229956083333327

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.600989054796203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336221584109027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198411575068829

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
90.44639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    7.7599   -1.6859   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -2.0225   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -0.7486   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    0.1903    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    1.4615    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    1.2433   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.5517    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.3131    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    1.6105    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.4527   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    0.7825    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.6535    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    0.0044    1.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9040    0.7947    2.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -1.3190    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.5232    2.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -2.2921    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2261   -1.8165    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2318   -1.8106   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -2.2161   -1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -1.3596   -1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -0.4608    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2431    0.4682    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.5952    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389    0.1011    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4038    0.8698   -0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.3087    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -0.8582   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -2.5865   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -2.6043   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -2.6135    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.2983   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -1.0332   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.3193    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    0.4464    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0710    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    2.0255   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.2849   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.7677   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.3968    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.2127    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -0.2312    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.3312   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.3319    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    2.0606   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.8521   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.4325   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.2158    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.3509    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.7012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    0.1200   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.6756    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -2.4846    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.6700   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -0.6285    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586    1.4093    0.1717 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
  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  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 18 53  1  1
 21 54  1  0
 22 55  1  1
 26 56  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       7.760  -1.686  -0.153  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.320  -2.022  -0.553  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.582  -0.749  -0.883  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.547   0.190   0.304  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.824   1.462   0.013  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.381   1.243  -0.385  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.617   0.552   0.707  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.187   0.313   0.354  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.473   1.611   0.078  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.966   1.453  -0.282  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.773   0.783   0.810  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.241   0.654   0.379  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.994   0.004   1.476  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.904   0.795   2.633  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.336  -1.319   1.783  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.359  -1.523   2.534  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.016  -2.292   1.073  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.226  -1.817   0.536  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.232  -1.811  -0.935  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.237  -2.216  -1.585  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.330  -1.360  -1.644  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.377  -0.461   1.168  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.243   0.468   0.465  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.841   1.595   0.126  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.539   0.101   0.163  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.404   0.870  -0.471  0.00  0.00           O+0
HETATM   27  H   UNK     0       7.707  -1.309   0.893  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.139  -0.858  -0.783  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.398  -2.587  -0.180  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.404  -2.604  -1.505  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.820  -2.614   0.216  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.064  -0.298  -1.750  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.533  -1.033  -1.105  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.138  -0.319   1.196  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.602   0.446   0.532  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.814   2.071   0.933  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.318   2.026  -0.786  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.953   2.285  -0.477  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.267   0.768  -1.360  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.107  -0.397   1.008  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.635   1.213   1.609  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.704  -0.231   1.197  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.113  -0.331  -0.562  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.642   2.332   0.903  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.968   2.061  -0.833  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.008   0.852  -1.229  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.381   2.433  -0.519  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.312  -0.216   0.950  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.646   1.351   1.732  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.550   1.701   0.165  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.248   0.120  -0.588  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.769   0.676   3.104  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.032  -2.485   0.941  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.224  -0.670  -2.368  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.870  -0.629   2.186  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.959   1.409   0.172  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4   32   33                                             
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   42   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   15   22                                             
CONECT   14   13   52                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22   53                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   54                                                       
CONECT   22   18   23   13   55                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   56                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   26                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

RDKit          3D

56 56  0  0  0  0  0  0  0  0999 V2000
    7.7599   -1.6859   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -2.0225   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -0.7486   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470    0.1903    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    1.4615    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4726    1.6105    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7731    0.7825    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.6535    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3771   -0.4608    1.1683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2431    0.4682    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409    1.5952    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5389    0.1011    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4038    0.8698   -0.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.3087    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -0.8582   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -2.5865   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -2.6043   -1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -2.6135    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.2983   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -1.0332   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.3193    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    0.4464    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    2.0710    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    2.0255   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.2849   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.7677   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -0.3968    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    1.2127    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -0.2312    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.3312   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.3319    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    2.0606   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.8521   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.4325   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.2158    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.3509    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.7012    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    0.1200   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.6756    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0318   -2.4846    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.6700   -2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -0.6285    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9586    1.4093    0.1717 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
  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  1
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 18 53  1  1
 21 54  1  0
 22 55  1  1
 26 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylate	Generator

Chemical Formula

C₁₈H₃₀O₈

Average Mass

374.4300 Da

Monoisotopic Mass

374.19407 Da

IUPAC Name

(2S,3S,4R)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid

Traditional Name

(2S,3S,4R)-3-carbonoperoxoyl-4-dodecyl-4-hydroxy-5-oxooxolane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC1(O)C(C(OC1=O)C(O)=O)C(=O)OO

InChI Identifier

InChI=1S/C18H30O8/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)13(16(21)26-24)14(15(19)20)25-17(18)22/h13-14,23-24H,2-12H2,1H3,(H,19,20)

InChI Key

DTFXURUKUSESHP-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
Circinotrichum	NPAtlas	1548188

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Gamma butyrolactone
Oxolane
Tertiary alcohol
Peroxycarboxylic acid or derivatives
Peroxycarboxylic acid
Carboxylic acid ester
Lactone
Hydroperoxide
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Peroxol
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.46	ALOGPS
logP	3.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	90.45 m³·mol⁻¹	ChemAxon
Polarizability	39.44 Å³	ChemAxon
Number of Rings	1	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

NPA004412

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26502855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Itazaki H, Nagashima K, Kawamura Y, Matsumoto K, Nakai H, Terui Y: Cinatrins, a novel family of phospholipase A2 inhibitors. I. Taxonomy and fermentation of the producing culture; isolation and structures of cinatrins. J Antibiot (Tokyo). 1992 Jan;45(1):38-49. doi: 10.7164/antibiotics.45.38. [PubMed:1548188 ]

Showing NP-Card for Cinatrin C3 (NP0005535)

MOL for NP0005535 (Cinatrin C3)

3D MOL for NP0005535 (Cinatrin C3)

3D SDF for NP0005535 (Cinatrin C3)

3D-SDF for NP0005535 (Cinatrin C3)

PDB for NP0005535 (Cinatrin C3)

3D PDB for NP0005535 (Cinatrin C3)

SMILES for NP0005535 (Cinatrin C3)

INCHI for NP0005535 (Cinatrin C3)

Structure for NP0005535 (Cinatrin C3)

3D Structure for NP0005535 (Cinatrin C3)