NP-MRD: Showing NP-Card for (2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid (NP0164431)

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Record Information

Version

2.0

Created at

2022-09-02 23:18:19 UTC

Updated at

2022-09-02 23:18:19 UTC

NP-MRD ID

NP0164431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid

Description

Cinatrin C1 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. (2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid was first documented in 2003 (PMID: 14599020). Based on a literature review very few articles have been published on Cinatrin C1 (PMID: 23578072).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201182D          

 26 26  0  0  1  0            999 V2000
   -1.4575   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -7.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4703  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549  -10.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572  -10.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288  -11.5149    0.0000 O   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  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
    7.3008    1.2935    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    1.6148    1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    0.3280    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.5267    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.1630   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.5393    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    1.2218   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.4450   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.8526   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -1.0263   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -0.7484    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -0.9669    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -0.2667    0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -0.4656   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -1.4131   -1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696    0.4269   -0.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4128   -0.0573   -2.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -1.2365   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649   -2.1220   -2.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799   -1.2751   -0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7182   -1.5566   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    0.1335    0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5756    0.2224    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -0.7443    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    1.4171    1.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458    1.5556    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    1.3201   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    2.0604    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907    0.2875    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053    2.2076    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    2.2064    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.5973    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -0.2666    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -0.7565    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -1.4670    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.5392   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    1.0563   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -0.3033    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.3086    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    1.8361   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    2.0525   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.1321   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.4193   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -1.6650   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -1.2177   -2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865   -0.3036   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -2.0851   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -1.4046    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.3131    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -2.0986    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.8247    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    1.4783   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043   -1.9585    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849   -2.4657   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.8706   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    2.1073    3.7259 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  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 16  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
 16 52  1  6
 20 53  1  1
 21 54  1  0
 22 55  1  1
 26 56  1  0
M  END


  Mrv1652309032201182D          

 26 26  0  0  1  0            999 V2000
   -1.4575   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306  -10.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739   -7.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4703  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549  -10.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8572  -10.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288  -11.5149    0.0000 O   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  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164431

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
YYAODTFONAOLHT-KFWWJZLASA-N

> <FORMULA>
C18H30O8

> <MOLECULAR_WEIGHT>
374.43

> <EXACT_MASS>
374.194067926

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44377873109503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.448363068

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.259473788042717

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596929307470711

> <JCHEM_PKA_STRONGEST_BASIC>
-4.067135472132279

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
90.64979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.721 -16.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.387 -17.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.053 -16.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.280 -17.595   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.614 -16.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.948 -17.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.281 -16.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.615 -17.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.949 -16.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.282 -17.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.616 -16.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.950 -17.595   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.284 -16.825   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.617 -17.595   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.617 -19.135   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.951 -16.825   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.112 -15.293   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.618 -14.973   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.245 -13.566   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.388 -16.307   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.920 -16.468   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.358 -17.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.678 -18.958   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.143 -19.434   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.533 -19.988   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.854 -21.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₈

Average Mass

374.4300 Da

Monoisotopic Mass

374.19407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOC(=O)[C@H]1OC(=O)[C@H](O)[C@H]1C(=O)OO

InChI Identifier

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

InChI Key

YYAODTFONAOLHT-KFWWJZLASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Gamma butyrolactone
Hydroxy acid
Peroxycarboxylic acid
Peroxycarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid salt
Lactone
Hydroperoxide
Secondary alcohol
Oxacycle
Peroxol
Organoheterocyclic compound
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic salt
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

116561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cuzzupe AN, Di Florio R, White JM, Rizzacasa MA: Enantiospecific synthesis of the phospholipase A2 inhibitors (-)-cinatrin C1 and (+)-cinatrin C3. Org Biomol Chem. 2003 Oct 21;1(20):3572-7. doi: 10.1039/b308028e. [PubMed:14599020 ]
Urabe F, Nagashima S, Takahashi K, Ishihara J, Hatakeyama S: Total synthesis of (-)-cinatrin C1 based on an In(OTf)3-catalyzed Conia-Ene reaction. J Org Chem. 2013 Apr 19;78(8):3847-57. doi: 10.1021/jo400263w. Epub 2013 Apr 11. [PubMed:23578072 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid (NP0164431)

MOL for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

3D MOL for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

3D SDF for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

3D-SDF for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

PDB for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

3D PDB for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

SMILES for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

INCHI for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

Structure for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)

3D Structure for NP0164431 ((2s,3r,4r)-2-[(dodecyloxy)carbonyl]-4-hydroxy-5-oxooxolane-3-carboperoxoic acid)