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Showing metabocard for [(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate (HMDB0258403)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:54:38 UTC
Update Date2021-09-26 23:15:16 UTC
HMDB IDHMDB0258403
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate
Description1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,4r,5r)-5-[(1r)-2-hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)


  Mrv1652309112121542D          

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M  END
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3D MOL for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

HMDB0258403
     RDKit          3D
[(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxy...
176176  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)


  Mrv1652309112121542D          

 68 68  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0258403

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3

> <INCHI_KEY>
SSIXEULIHSQFFO-UHFFFAOYSA-N

> <FORMULA>
C60H108O8

> <MOLECULAR_WEIGHT>
957.516

> <EXACT_MASS>
956.804420438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
124.24686196476182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
19.776493450666667

> <ALOGPS_LOGS>
-7.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.564579433466601

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9892529558017085

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
286.62350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

HMDB0258403
     RDKit          3D
[(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxy...
176176  0  0  0  0  0  0  0  0999 V2000
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    3.7028    4.0400   -5.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    5.6480   -5.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    4.4844   -3.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    6.1876   -3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677    6.7067   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    5.0876   -5.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    6.7086   -4.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    7.2382   -3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    4.9825   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    5.9790   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    4.6353   -4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    3.6885   -2.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    3.4727   -5.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    2.2387   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    3.1565   -4.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -0.2980    3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    2.7134    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    2.0189    4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    1.9817    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.3336    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.8594    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    0.2849    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800   -0.2384    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    1.2841   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -0.2735   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.5188   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.7566   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857   -2.3871   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -1.2248   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -2.9139   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -2.4821    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -2.4059    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470   -2.0615    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -3.0103    3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982   -4.1358    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -4.9489    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159   -3.9896    4.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1916   -5.6624    4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.4720    5.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -5.2319    6.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.9888    5.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -3.8258    6.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -2.3273    5.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -3.0665    7.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.6696    7.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.4889    7.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.3149    5.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    0.1555    6.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.0255    5.2230 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
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  9 10  2  3
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 12 13  1  0
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 58 59  1  0
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 48 24  1  0
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 68176  1  0
M  END
Download

PDB for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -21.880  -6.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.756  -7.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.282  -6.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.158  -7.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.684  -7.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.560  -8.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.086  -8.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.962  -9.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.489  -8.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.364  -9.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.891  -9.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.541  -7.819   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.068  -7.371   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.719  -5.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.245  -5.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.896  -3.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.422  -3.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.073  -1.976   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.197  -0.924   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.600  -1.529   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.250  -0.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.259   1.135   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.463   2.454   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.037   2.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.168   0.570   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.487  -0.225   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.457  -1.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.109  -2.509   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.776  -2.561   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.746  -4.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.065  -4.896   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.035  -6.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.353  -7.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.324  -8.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.642  -9.567   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.612 -11.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.931 -11.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.901 -13.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.553 -14.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.523 -15.726   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.175 -16.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.145 -18.009   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.797 -18.754   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.767 -20.293   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.419 -21.037   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.201   3.113   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.074   5.633   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.656   2.609   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.820   3.617   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.529   5.129   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.276   3.113   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.440   4.121   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.895   3.617   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.059   4.625   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.514   4.121   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.678   5.129   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.133   4.625   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.298   5.633   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.753   5.129   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.917   6.137   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.626   7.649   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.790   8.658   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.499  10.170   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.663  11.178   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.372  12.690   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.536  13.698   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.245  15.211   0.000  0.00  0.00           C+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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   24   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END
Download

3D PDB for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

COMPND    HMDB0258403
HETATM    1  C1  UNL     1      -6.121   0.510  -6.381  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.801  -0.282  -6.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.053   0.055  -5.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.737  -0.719  -4.957  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.853  -0.377  -6.101  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.541  -1.020  -6.214  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.545  -0.845  -5.262  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.391  -1.256  -3.842  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.706  -1.049  -3.136  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.434  -1.964  -2.559  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.082  -3.393  -2.496  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.012  -3.856  -1.012  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.628  -5.276  -1.003  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.566  -6.141   0.152  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.824  -6.019   1.379  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.140  -5.093   2.468  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.172  -3.655   2.228  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.448  -2.871   3.490  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.642  -2.611   3.750  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.448  -2.456   4.319  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.759  -1.699   5.496  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.462  -2.642   6.652  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.730  -1.998   7.855  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.130  -0.516   5.631  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.312   0.267   6.707  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.405   0.978   6.169  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.196   1.122   4.708  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.222   0.417   4.027  1.00  0.00           O  
HETATM   29  C24 UNL     1       3.032   1.029   3.080  1.00  0.00           C  
HETATM   30  O6  UNL     1       2.823   2.259   2.862  1.00  0.00           O  
HETATM   31  C25 UNL     1       4.094   0.357   2.318  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.727   1.315   1.347  1.00  0.00           C  
HETATM   33  C27 UNL     1       5.785   0.684   0.479  1.00  0.00           C  
HETATM   34  C28 UNL     1       6.296   1.792  -0.430  1.00  0.00           C  
HETATM   35  C29 UNL     1       7.319   1.336  -1.417  1.00  0.00           C  
HETATM   36  C30 UNL     1       6.731   0.253  -2.333  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.512   0.796  -3.042  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.772   1.973  -3.882  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.195   3.153  -3.675  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.483   4.303  -4.539  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.218   4.829  -5.197  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.220   5.298  -4.161  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.994   5.801  -4.896  1.00  0.00           C  
HETATM   44  C38 UNL     1       0.939   6.305  -3.985  1.00  0.00           C  
HETATM   45  C39 UNL     1       0.322   5.366  -3.027  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.466   4.237  -3.575  1.00  0.00           C  
HETATM   47  C41 UNL     1       0.230   3.279  -4.459  1.00  0.00           C  
HETATM   48  C42 UNL     1      -0.066   0.420   4.429  1.00  0.00           C  
HETATM   49  O7  UNL     1      -1.212   1.119   4.251  1.00  0.00           O  
HETATM   50  C43 UNL     1      -2.193   0.918   3.302  1.00  0.00           C  
HETATM   51  O8  UNL     1      -1.968  -0.060   2.564  1.00  0.00           O  
HETATM   52  C44 UNL     1      -3.401   1.718   3.107  1.00  0.00           C  
HETATM   53  C45 UNL     1      -4.461   1.166   2.236  1.00  0.00           C  
HETATM   54  C46 UNL     1      -4.044   0.800   0.838  1.00  0.00           C  
HETATM   55  C47 UNL     1      -5.245   0.319   0.058  1.00  0.00           C  
HETATM   56  C48 UNL     1      -4.978  -0.259  -1.265  1.00  0.00           C  
HETATM   57  C49 UNL     1      -4.371  -1.586  -1.429  1.00  0.00           C  
HETATM   58  C50 UNL     1      -3.156  -1.965  -0.713  1.00  0.00           C  
HETATM   59  C51 UNL     1      -3.302  -2.336   0.722  1.00  0.00           C  
HETATM   60  C52 UNL     1      -4.443  -2.493   1.331  1.00  0.00           C  
HETATM   61  C53 UNL     1      -4.601  -2.861   2.796  1.00  0.00           C  
HETATM   62  C54 UNL     1      -5.303  -4.170   2.919  1.00  0.00           C  
HETATM   63  C55 UNL     1      -5.700  -4.614   4.264  1.00  0.00           C  
HETATM   64  C56 UNL     1      -4.756  -4.741   5.378  1.00  0.00           C  
HETATM   65  C57 UNL     1      -4.154  -3.481   5.938  1.00  0.00           C  
HETATM   66  C58 UNL     1      -5.240  -2.557   6.438  1.00  0.00           C  
HETATM   67  C59 UNL     1      -4.718  -1.293   7.004  1.00  0.00           C  
HETATM   68  C60 UNL     1      -3.986  -0.457   6.019  1.00  0.00           C  
HETATM   69  H1  UNL     1      -6.814   0.064  -5.655  1.00  0.00           H  
HETATM   70  H2  UNL     1      -5.965   1.576  -6.209  1.00  0.00           H  
HETATM   71  H3  UNL     1      -6.518   0.379  -7.427  1.00  0.00           H  
HETATM   72  H4  UNL     1      -5.047  -1.350  -6.359  1.00  0.00           H  
HETATM   73  H5  UNL     1      -4.269  -0.034  -7.273  1.00  0.00           H  
HETATM   74  H6  UNL     1      -3.771   1.139  -5.045  1.00  0.00           H  
HETATM   75  H7  UNL     1      -4.648  -0.134  -4.175  1.00  0.00           H  
HETATM   76  H8  UNL     1      -2.351  -0.461  -3.973  1.00  0.00           H  
HETATM   77  H9  UNL     1      -3.017  -1.805  -5.020  1.00  0.00           H  
HETATM   78  H10 UNL     1      -1.671   0.758  -6.066  1.00  0.00           H  
HETATM   79  H11 UNL     1      -2.406  -0.504  -7.087  1.00  0.00           H  
HETATM   80  H12 UNL     1      -0.117  -0.836  -7.282  1.00  0.00           H  
HETATM   81  H13 UNL     1      -0.748  -2.160  -6.288  1.00  0.00           H  
HETATM   82  H14 UNL     1       0.825   0.262  -5.270  1.00  0.00           H  
HETATM   83  H15 UNL     1       1.492  -1.323  -5.682  1.00  0.00           H  
HETATM   84  H16 UNL     1      -0.306  -0.554  -3.296  1.00  0.00           H  
HETATM   85  H17 UNL     1       0.003  -2.266  -3.746  1.00  0.00           H  
HETATM   86  H18 UNL     1       2.040  -0.004  -3.137  1.00  0.00           H  
HETATM   87  H19 UNL     1       3.385  -1.662  -2.078  1.00  0.00           H  
HETATM   88  H20 UNL     1       2.923  -3.945  -2.982  1.00  0.00           H  
HETATM   89  H21 UNL     1       1.177  -3.632  -3.038  1.00  0.00           H  
HETATM   90  H22 UNL     1       1.252  -3.189  -0.531  1.00  0.00           H  
HETATM   91  H23 UNL     1       2.995  -3.609  -0.608  1.00  0.00           H  
HETATM   92  H24 UNL     1       0.644  -5.390  -1.648  1.00  0.00           H  
HETATM   93  H25 UNL     1       2.353  -5.803  -1.753  1.00  0.00           H  
HETATM   94  H26 UNL     1       2.691  -6.402   0.437  1.00  0.00           H  
HETATM   95  H27 UNL     1       1.316  -7.235  -0.242  1.00  0.00           H  
HETATM   96  H28 UNL     1       0.628  -7.086   1.841  1.00  0.00           H  
HETATM   97  H29 UNL     1      -0.292  -5.833   1.049  1.00  0.00           H  
HETATM   98  H30 UNL     1       2.093  -5.439   3.031  1.00  0.00           H  
HETATM   99  H31 UNL     1       0.326  -5.275   3.279  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.266  -3.277   1.764  1.00  0.00           H  
HETATM  101  H33 UNL     1       2.111  -3.468   1.582  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.829  -1.533   5.510  1.00  0.00           H  
HETATM  103  H35 UNL     1       1.177  -3.514   6.601  1.00  0.00           H  
HETATM  104  H36 UNL     1      -0.556  -3.021   6.670  1.00  0.00           H  
HETATM  105  H37 UNL     1       1.531  -1.431   7.824  1.00  0.00           H  
HETATM  106  H38 UNL     1      -1.153  -0.852   5.797  1.00  0.00           H  
HETATM  107  H39 UNL     1       2.318   0.372   6.415  1.00  0.00           H  
HETATM  108  H40 UNL     1       1.493   1.906   6.730  1.00  0.00           H  
HETATM  109  H41 UNL     1       1.250   2.162   4.335  1.00  0.00           H  
HETATM  110  H42 UNL     1       4.893   0.067   3.059  1.00  0.00           H  
HETATM  111  H43 UNL     1       3.733  -0.526   1.755  1.00  0.00           H  
HETATM  112  H44 UNL     1       5.179   2.177   1.869  1.00  0.00           H  
HETATM  113  H45 UNL     1       3.945   1.727   0.649  1.00  0.00           H  
HETATM  114  H46 UNL     1       5.248  -0.047  -0.179  1.00  0.00           H  
HETATM  115  H47 UNL     1       6.578   0.188   1.039  1.00  0.00           H  
HETATM  116  H48 UNL     1       5.415   2.261  -0.873  1.00  0.00           H  
HETATM  117  H49 UNL     1       6.825   2.526   0.250  1.00  0.00           H  
HETATM  118  H50 UNL     1       7.657   2.181  -2.030  1.00  0.00           H  
HETATM  119  H51 UNL     1       8.177   0.895  -0.909  1.00  0.00           H  
HETATM  120  H52 UNL     1       7.520  -0.076  -3.035  1.00  0.00           H  
HETATM  121  H53 UNL     1       6.451  -0.613  -1.713  1.00  0.00           H  
HETATM  122  H54 UNL     1       5.155  -0.052  -3.700  1.00  0.00           H  
HETATM  123  H55 UNL     1       4.724   0.976  -2.285  1.00  0.00           H  
HETATM  124  H56 UNL     1       6.463   1.884  -4.708  1.00  0.00           H  
HETATM  125  H57 UNL     1       4.512   3.240  -2.855  1.00  0.00           H  
HETATM  126  H58 UNL     1       5.935   5.122  -3.957  1.00  0.00           H  
HETATM  127  H59 UNL     1       6.152   3.961  -5.371  1.00  0.00           H  
HETATM  128  H60 UNL     1       3.703   4.040  -5.784  1.00  0.00           H  
HETATM  129  H61 UNL     1       4.470   5.648  -5.883  1.00  0.00           H  
HETATM  130  H62 UNL     1       3.038   4.484  -3.462  1.00  0.00           H  
HETATM  131  H63 UNL     1       3.697   6.188  -3.678  1.00  0.00           H  
HETATM  132  H64 UNL     1       2.368   6.707  -5.472  1.00  0.00           H  
HETATM  133  H65 UNL     1       1.702   5.088  -5.661  1.00  0.00           H  
HETATM  134  H66 UNL     1       0.107   6.709  -4.638  1.00  0.00           H  
HETATM  135  H67 UNL     1       1.332   7.238  -3.487  1.00  0.00           H  
HETATM  136  H68 UNL     1       1.042   4.983  -2.256  1.00  0.00           H  
HETATM  137  H69 UNL     1      -0.400   5.979  -2.398  1.00  0.00           H  
HETATM  138  H70 UNL     1      -1.355   4.635  -4.159  1.00  0.00           H  
HETATM  139  H71 UNL     1      -0.925   3.688  -2.707  1.00  0.00           H  
HETATM  140  H72 UNL     1      -0.010   3.473  -5.543  1.00  0.00           H  
HETATM  141  H73 UNL     1      -0.188   2.239  -4.245  1.00  0.00           H  
HETATM  142  H74 UNL     1       1.311   3.157  -4.295  1.00  0.00           H  
HETATM  143  H75 UNL     1       0.048  -0.298   3.571  1.00  0.00           H  
HETATM  144  H76 UNL     1      -3.057   2.713   2.666  1.00  0.00           H  
HETATM  145  H77 UNL     1      -3.781   2.019   4.115  1.00  0.00           H  
HETATM  146  H78 UNL     1      -5.238   1.982   2.114  1.00  0.00           H  
HETATM  147  H79 UNL     1      -5.032   0.334   2.704  1.00  0.00           H  
HETATM  148  H80 UNL     1      -3.838   1.859   0.365  1.00  0.00           H  
HETATM  149  H81 UNL     1      -3.121   0.285   0.708  1.00  0.00           H  
HETATM  150  H82 UNL     1      -5.980  -0.238   0.654  1.00  0.00           H  
HETATM  151  H83 UNL     1      -5.870   1.284  -0.185  1.00  0.00           H  
HETATM  152  H84 UNL     1      -5.946  -0.274  -1.896  1.00  0.00           H  
HETATM  153  H85 UNL     1      -4.367   0.519  -1.891  1.00  0.00           H  
HETATM  154  H86 UNL     1      -4.142  -1.757  -2.554  1.00  0.00           H  
HETATM  155  H87 UNL     1      -5.186  -2.387  -1.212  1.00  0.00           H  
HETATM  156  H88 UNL     1      -2.331  -1.225  -0.837  1.00  0.00           H  
HETATM  157  H89 UNL     1      -2.707  -2.914  -1.189  1.00  0.00           H  
HETATM  158  H90 UNL     1      -2.386  -2.482   1.287  1.00  0.00           H  
HETATM  159  H91 UNL     1      -5.375  -2.406   0.805  1.00  0.00           H  
HETATM  160  H92 UNL     1      -5.147  -2.061   3.272  1.00  0.00           H  
HETATM  161  H93 UNL     1      -3.568  -3.010   3.204  1.00  0.00           H  
HETATM  162  H94 UNL     1      -6.198  -4.136   2.213  1.00  0.00           H  
HETATM  163  H95 UNL     1      -4.627  -4.949   2.451  1.00  0.00           H  
HETATM  164  H96 UNL     1      -6.616  -3.990   4.592  1.00  0.00           H  
HETATM  165  H97 UNL     1      -6.192  -5.662   4.158  1.00  0.00           H  
HETATM  166  H98 UNL     1      -3.936  -5.472   5.096  1.00  0.00           H  
HETATM  167  H99 UNL     1      -5.279  -5.232   6.259  1.00  0.00           H  
HETATM  168  HA0 UNL     1      -3.426  -2.989   5.342  1.00  0.00           H  
HETATM  169  HA1 UNL     1      -3.651  -3.826   6.931  1.00  0.00           H  
HETATM  170  HA2 UNL     1      -5.942  -2.327   5.601  1.00  0.00           H  
HETATM  171  HA3 UNL     1      -5.868  -3.066   7.218  1.00  0.00           H  
HETATM  172  HA4 UNL     1      -5.545  -0.670   7.428  1.00  0.00           H  
HETATM  173  HA5 UNL     1      -4.035  -1.489   7.865  1.00  0.00           H  
HETATM  174  HA6 UNL     1      -4.646   0.315   5.547  1.00  0.00           H  
HETATM  175  HA7 UNL     1      -3.181   0.156   6.527  1.00  0.00           H  
HETATM  176  HA8 UNL     1      -3.522  -1.025   5.223  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3   72   73
CONECT    3    4   74   75
CONECT    4    5   76   77
CONECT    5    6   78   79
CONECT    6    7   80   81
CONECT    7    8   82   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24  102
CONECT   22   23  103  104
CONECT   23  105
CONECT   24   25   48  106
CONECT   25   26
CONECT   26   27  107  108
CONECT   27   28   48  109
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39   39  124
CONECT   39   40  125
CONECT   40   41  126  127
CONECT   41   42  128  129
CONECT   42   43  130  131
CONECT   43   44  132  133
CONECT   44   45  134  135
CONECT   45   46  136  137
CONECT   46   47  138  139
CONECT   47  140  141  142
CONECT   48   49  143
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53  144  145
CONECT   53   54  146  147
CONECT   54   55  148  149
CONECT   55   56  150  151
CONECT   56   57  152  153
CONECT   57   58  154  155
CONECT   58   59  156  157
CONECT   59   60   60  158
CONECT   60   61  159
CONECT   61   62  160  161
CONECT   62   63  162  163
CONECT   63   64  164  165
CONECT   64   65  166  167
CONECT   65   66  168  169
CONECT   66   67  170  171
CONECT   67   68  172  173
CONECT   68  174  175  176
END
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SMILES for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

CCCCCCCCC=CCCCCCCCC(=O)OC(CO)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
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INCHI for HMDB0258403 ([(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoate)

InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-[3,4-Bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoic acidGenerator
[(3S,4R,5R)-5-[(1R)-2-Hydroxy-1-octadec-9-enoyloxyethyl]-4-octadec-9-enoyloxyoxolan-3-yl] octadec-9-enoic acidGenerator
Chemical FormulaC60H108O8
Average Molecular Weight957.516
Monoisotopic Molecular Weight956.804420438
IUPAC Name1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate
Traditional Name1-[3,4-bis(octadec-9-enoyloxy)oxolan-2-yl]-2-hydroxyethyl octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3
InChI KeySSIXEULIHSQFFO-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Oxolane
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.3ALOGPS
logP19.78ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity286.62 m³·mol⁻¹ChemAxon
Polarizability124.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+334.34130932474
DeepCCS[M-H]-332.51630932474
DeepCCS[M-2H]-365.7630932474
DeepCCS[M+Na]+339.99130932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123193445
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]