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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:57:07 UTC

Update Date

2021-09-26 23:05:44 UTC

HMDB ID

HMDB0252857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycerylmonooleate

Description

Glycerylmonooleate belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review a significant number of articles have been published on Glycerylmonooleate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glycerylmonooleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glycerylmonooleate 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112112572D          

 26 25  0  0  0  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    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
  9  8  1  4  0  0  0
  9 10  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0252857
     RDKit          3D
Glycerylmonooleate
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.8007    2.5002   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.3462   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.1601    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.2679   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.4667    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -1.1321    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0360    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.1566    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.3518    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4237    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.6360    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.5135   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.6799   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.7337   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.5215   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5567   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.4217   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    0.4559   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.3483   -3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.5973   -1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.6283   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    0.5227   -2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522    0.7821    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    0.7845    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -0.3734    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333   -0.3733    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.6752   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    2.3631    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    3.4482   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    1.0699   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758    1.6420   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.5213    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.6634   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.5627    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.6396   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631   -2.3029    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -1.7739    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -0.9976    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.0851    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    0.9091    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.2112    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.7511    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.9883    3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.3834    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.1226    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -2.6298   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.6969    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.4515   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.4514   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.6023   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.1540   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.5829   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.9394   -2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.4342   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5743   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.3212   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4487   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5526   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.2190   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    1.7580    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    0.7754   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -0.1702    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   -1.3325    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    0.4753    1.1890 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  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
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
M  END

  Mrv1652309112112572D          

 26 25  0  0  0  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    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
  9  8  1  4  0  0  0
  9 10  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252857

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h9-10,19,22-23H,2-8,11-18H2,1H3

> <INCHI_KEY>
MFIQBAKSQYMQQX-UHFFFAOYSA-N

> <FORMULA>
C21H38O5

> <MOLECULAR_WEIGHT>
370.53

> <EXACT_MASS>
370.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8237928427054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropanoyl octadec-9-enoate

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.399230976666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.346395548497014

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.900441592409134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.043306244657763

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
104.58029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropanoyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252857
     RDKit          3D
Glycerylmonooleate
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.8007    2.5002   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.3462   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.1601    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.2679   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.4667    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -1.1321    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0360    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.1566    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.3518    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4237    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.6360    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.5135   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.6799   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.7337   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.5215   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5567   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.4217   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    0.4559   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.3483   -3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.5973   -1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.6283   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    0.5227   -2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522    0.7821    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    0.7845    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -0.3734    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333   -0.3733    1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    2.6752   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    2.3631    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    3.4482   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    1.0699   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7758    1.6420   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708    0.5213    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.6634   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.5627    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -0.6396   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631   -2.3029    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -1.7739    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -0.9976    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.0851    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    0.9091    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.2112    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.7511    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.9883    3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.3834    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.1226    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -2.6298   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.6969    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.4515   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.4514   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.6023   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.1540   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.5829   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.9394   -2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.4342   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5743   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.3212   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4487   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5526   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.2190   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    1.7580    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    0.7754   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -0.1702    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   -1.3325    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    0.4753    1.1890 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  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  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
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
M  END

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      -3.120   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.886   7.438   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.219   5.128   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      23.553   8.978   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                                                       
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   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0252857
HETATM    1  C1  UNL     1      -5.801   2.500  -0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.708   1.346  -0.817  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.468   0.160   0.098  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.026  -0.268  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.740  -1.467   0.855  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.980  -1.132   2.289  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.190  -0.036   2.871  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.727  -0.157   3.011  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.013  -0.352   1.744  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.236  -1.424   1.593  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.508  -1.636   0.318  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.805  -0.513  -0.631  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.096  -0.680  -1.943  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.399  -0.734  -1.837  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.934   0.521  -1.234  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.421   0.557  -1.094  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.082   0.422  -2.434  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.568   0.456  -2.331  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.224   0.348  -3.399  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.253   0.597  -1.144  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.639   0.628  -1.061  1.00  0.00           C  
HETATM   22  O3  UNL     1       8.314   0.523  -2.116  1.00  0.00           O  
HETATM   23  C20 UNL     1       8.352   0.782   0.234  1.00  0.00           C  
HETATM   24  O4  UNL     1       9.728   0.784   0.020  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.991  -0.373   1.146  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.633  -0.373   1.354  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.066   2.675  -1.285  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.298   2.363   0.526  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.392   3.448  -0.403  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.586   1.070  -1.893  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.776   1.642  -0.696  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.671   0.521   1.130  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.175  -0.663  -0.109  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.389   0.563   0.231  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.890  -0.640  -1.086  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.463  -2.303   0.540  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.716  -1.774   0.678  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.096  -0.998   2.487  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.753  -2.085   2.865  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.355   0.909   2.226  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.632   0.211   3.893  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.336   0.751   3.560  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.483  -0.988   3.743  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.138   0.383   0.968  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.161  -2.123   2.428  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.826  -2.630  -0.103  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.568  -1.697   0.565  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.891  -0.451  -0.870  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.498   0.451  -0.208  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.514  -1.602  -2.419  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.393   0.154  -2.604  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.746  -1.583  -1.206  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.795  -0.939  -2.853  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.579   1.434  -1.771  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.519   0.574  -0.184  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.706  -0.321  -0.446  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.714   1.449  -0.542  1.00  0.00           H  
HETATM   58  H32 UNL     1       3.791  -0.553  -2.885  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.764   1.219  -3.106  1.00  0.00           H  
HETATM   60  H34 UNL     1       8.110   1.758   0.694  1.00  0.00           H  
HETATM   61  H35 UNL     1       9.900   0.775  -0.953  1.00  0.00           H  
HETATM   62  H36 UNL     1       8.474  -0.170   2.145  1.00  0.00           H  
HETATM   63  H37 UNL     1       8.398  -1.332   0.770  1.00  0.00           H  
HETATM   64  H38 UNL     1       6.192   0.475   1.189  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   62   63
CONECT   26   64
END

HMDB0252857
     RDKit          3D
Glycerylmonooleate
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.8007    2.5002   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7083    1.3462   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    0.1601    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.2679   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -1.4667    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -1.1321    2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0360    2.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.1566    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.3518    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -1.4237    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -1.6360    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.5135   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -0.6799   -1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.7337   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.5215   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    0.5567   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.4217   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    0.4559   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.3483   -3.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.5973   -1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    0.6283   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    0.5227   -2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522    0.7821    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277    0.7845    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -0.3734    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5857    1.0699   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6708    0.5213    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -0.6634   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895    0.5627    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4631   -2.3029    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -1.7739    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -0.9976    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.0851    2.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    0.9091    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.2112    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.7511    3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.9883    3.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.3834    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.1226    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -2.6298   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.6969    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.4515   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.4514   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -1.6023   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    0.1540   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.5829   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.9394   -2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    1.4342   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.5743   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -0.3212   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.4487   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -0.5526   -2.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerylmonooleic acid	Generator

Chemical Formula

C₂₁H₃₈O₅

Average Molecular Weight

370.53

Monoisotopic Molecular Weight

370.271924324

IUPAC Name

2,3-dihydroxypropanoyl octadec-9-enoate

Traditional Name

2,3-dihydroxypropanoyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO

InChI Identifier

InChI=1S/C21H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h9-10,19,22-23H,2-8,11-18H2,1H3

InChI Key

MFIQBAKSQYMQQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Glyceric_acid
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Secondary alcohol
1,2-diol
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.77	ALOGPS
logP	5.4	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.58 m³·mol⁻¹	ChemAxon
Polarizability	45.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.207	30932474
DeepCCS	[M-H]-	194.657	30932474
DeepCCS	[M-2H]-	227.859	30932474
DeepCCS	[M+Na]+	203.735	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerylmonooleate	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO	2852.1	Standard polar	33892256
Glycerylmonooleate	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO	2521.6	Standard non polar	33892256
Glycerylmonooleate	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)CO	2756.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9120000000-f3a848b1cb823f8343b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerylmonooleate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 10V, Positive-QTOF	splash10-0fk9-2039000000-a32c98910193ea7f48ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 20V, Positive-QTOF	splash10-022i-9431000000-913f6854b23763db95da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 40V, Positive-QTOF	splash10-0a4j-9200000000-6bf553bd008cd7d6a7a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 10V, Negative-QTOF	splash10-014i-2239000000-c96c6df33f720927dfe8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 20V, Negative-QTOF	splash10-0a4i-9262000000-cff814a079ef8c4f51c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerylmonooleate 40V, Negative-QTOF	splash10-0a4i-9130000000-c2c4c117920edee66ff6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73657505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Glycerylmonooleate (HMDB0252857)

MOL for HMDB0252857 (Glycerylmonooleate)

3D MOL for HMDB0252857 (Glycerylmonooleate)

3D SDF for HMDB0252857 (Glycerylmonooleate)

3D-SDF for HMDB0252857 (Glycerylmonooleate)

PDB for HMDB0252857 (Glycerylmonooleate)

3D PDB for HMDB0252857 (Glycerylmonooleate)

SMILES for HMDB0252857 (Glycerylmonooleate)

INCHI for HMDB0252857 (Glycerylmonooleate)

Structure for HMDB0252857 (Glycerylmonooleate)

3D Structure for HMDB0252857 (Glycerylmonooleate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra