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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:07:45 UTC

Update Date

2021-09-26 22:53:11 UTC

HMDB ID

HMDB0245016

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminoethyl oleate

Description

2-Aminoethyl oleate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Aminoethyl oleate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminoethyl oleate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminoethyl oleate 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

HMDB0245016
     RDKit          3D
2-Aminoethyl oleate
 62 61  0  0  0  0  0  0  0  0999 V2000
    8.4276   -0.2113    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    0.9682    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    1.1757    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -0.0353    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.3282   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.8239   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.5460   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.6692   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.5069   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.5358   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.3735   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2107    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.0147    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.2383    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    1.4476    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.3119    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.1637    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.9874    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.1125    0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102   -0.8070    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163   -1.7828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021   -1.0938   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065   -0.0213    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.4710    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994    0.0767    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -1.1035    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    0.9009   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    1.9002    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    2.0761    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.3358    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -0.9204    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.1456    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5552   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2144   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.7897   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.9975   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3933   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.3489   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.8368   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -1.5603   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.3609   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6810   -3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.4105   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.3343   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.6841    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.1202    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.9245    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.0256    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.2645   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.0859    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    2.3832    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    1.4962    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.5163    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.6648    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.0577   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.0026   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -2.0920    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -2.6519   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.6106   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1534   -1.7792   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4798    0.3110    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7797    0.6937    0.4447 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  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
M  END


  Mrv1652309112100082D          

 23 22  0  0  0  0            999 V2000
    2.6151    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    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
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    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 N   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  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245016

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3

> <INCHI_KEY>
VPHOSDZKGZRSAI-UHFFFAOYSA-N

> <FORMULA>
C20H39NO2

> <MOLECULAR_WEIGHT>
325.537

> <EXACT_MASS>
325.2980795

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22866698721581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethyl octadec-9-enoate

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.132708698333333

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.22636242659069

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
100.12109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245016
     RDKit          3D
2-Aminoethyl oleate
 62 61  0  0  0  0  0  0  0  0999 V2000
    8.4276   -0.2113    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    0.9682    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    1.1757    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -0.0353    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.3282   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.8239   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.5460   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.6692   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.5069   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.5358   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.3735   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2107    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.0147    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.2383    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    1.4476    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.3119    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.1637    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.9874    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.1125    0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102   -0.8070    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163   -1.7828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021   -1.0938   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065   -0.0213    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.4710    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994    0.0767    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -1.1035    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    0.9009   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    1.9002    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    2.0761    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.3358    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -0.9204    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.1456    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5552   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2144   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.7897   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.9975   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3933   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.3489   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.8368   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -1.5603   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.3609   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6810   -3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.4105   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.3343   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.6841    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.1202    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.9245    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.0256    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.2645   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.0859    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    2.3832    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    1.4962    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.5163    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.6648    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.0577   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.0026   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -2.0920    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -2.6519   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.6106   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1534   -1.7792   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4798    0.3110    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7797    0.6937    0.4447 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  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  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       4.882  18.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.882  16.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.215  15.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215  14.368   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.549  13.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.549  12.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.883  11.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.883   9.748   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.216   8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.219   6.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      26.220   7.438   0.000  0.00  0.00           N+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                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0245016
HETATM    1  C1  UNL     1       8.428  -0.211   0.791  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.602   0.968   0.345  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.353   1.176   1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.477  -0.035   1.070  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.104  -0.328  -0.356  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.357   0.824  -0.951  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.977   0.546  -2.373  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.105  -0.669  -2.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.868  -0.507  -1.640  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.663  -0.536  -2.151  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.548  -0.374  -1.319  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.153  -0.211   0.108  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.294  -0.015   1.071  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.025   1.238   0.715  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.172   1.448   1.707  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.137   0.312   1.658  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.777   0.164   0.270  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.699  -0.987   0.372  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.336  -2.112   0.782  1.00  0.00           O  
HETATM   20  O2  UNL     1      -7.010  -0.807   0.003  1.00  0.00           O  
HETATM   21  C19 UNL     1      -8.016  -1.783   0.033  1.00  0.00           C  
HETATM   22  C20 UNL     1      -9.302  -1.094  -0.418  1.00  0.00           C  
HETATM   23  N1  UNL     1      -9.507  -0.021   0.569  1.00  0.00           N  
HETATM   24  H1  UNL     1       8.233  -0.471   1.862  1.00  0.00           H  
HETATM   25  H2  UNL     1       9.499   0.077   0.696  1.00  0.00           H  
HETATM   26  H3  UNL     1       8.230  -1.103   0.134  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.394   0.901  -0.740  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.226   1.900   0.486  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.827   2.076   0.850  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.706   1.336   2.230  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.944  -0.920   1.551  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.537   0.146   1.638  1.00  0.00           H  
HETATM   33  H10 UNL     1       6.013  -0.555  -0.979  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.420  -1.214  -0.391  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.944   1.790  -0.882  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.456   0.997  -0.306  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.422   1.393  -2.839  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.931   0.349  -2.938  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.818  -0.837  -3.548  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.698  -1.560  -2.203  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.000  -0.361  -0.574  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.556  -0.681  -3.218  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.229   0.410  -1.712  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.137  -1.334  -1.450  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.495   0.684   0.215  1.00  0.00           H  
HETATM   46  H23 UNL     1       0.448  -1.120   0.381  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.926  -0.924   0.997  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.900   0.026   2.083  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.392   1.264  -0.317  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.306   2.086   0.916  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.724   2.383   1.471  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.733   1.496   2.702  1.00  0.00           H  
HETATM   53  H30 UNL     1      -4.930   0.516   2.419  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.723  -0.665   1.919  1.00  0.00           H  
HETATM   55  H32 UNL     1      -5.337   1.058  -0.026  1.00  0.00           H  
HETATM   56  H33 UNL     1      -3.988   0.003  -0.496  1.00  0.00           H  
HETATM   57  H34 UNL     1      -8.148  -2.092   1.087  1.00  0.00           H  
HETATM   58  H35 UNL     1      -7.791  -2.652  -0.622  1.00  0.00           H  
HETATM   59  H36 UNL     1      -9.079  -0.611  -1.394  1.00  0.00           H  
HETATM   60  H37 UNL     1     -10.153  -1.779  -0.460  1.00  0.00           H  
HETATM   61  H38 UNL     1     -10.480   0.311   0.580  1.00  0.00           H  
HETATM   62  H39 UNL     1      -8.780   0.694   0.445  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   61   62
END

HMDB0245016
     RDKit          3D
2-Aminoethyl oleate
 62 61  0  0  0  0  0  0  0  0999 V2000
    8.4276   -0.2113    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6017    0.9682    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    1.1757    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -0.0353    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.3282   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    0.8239   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.5460   -2.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.6692   -2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.5069   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.5358   -2.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.3735   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2107    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.0147    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252    1.2383    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721    1.4476    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    0.3119    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.1637    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -0.9874    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.1125    0.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102   -0.8070    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163   -1.7828    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021   -1.0938   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065   -0.0213    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.4710    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994    0.0767    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296   -1.1035    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    0.9009   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    1.9002    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    2.0761    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    1.3358    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -0.9204    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.1456    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5552   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -1.2144   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.7897   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.9975   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3933   -2.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.3489   -2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.8368   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -1.5603   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.3609   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.6810   -3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    0.4105   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -1.3343   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.6841    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.1202    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.9245    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.0256    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.2645   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.0859    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    2.3832    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    1.4962    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298    0.5163    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.6648    1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.0577   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.0026   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1477   -2.0920    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912   -2.6519   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0794   -0.6106   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1534   -1.7792   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4798    0.3110    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7797    0.6937    0.4447 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  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aminoethyl oleic acid	Generator
2-Aminoethyl octadec-9-enoic acid	HMDB

Chemical Formula

C₂₀H₃₉NO₂

Average Molecular Weight

325.537

Monoisotopic Molecular Weight

325.2980795

IUPAC Name

2-aminoethyl octadec-9-enoate

Traditional Name

2-aminoethyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCCN

InChI Identifier

InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3

InChI Key

VPHOSDZKGZRSAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	6.83	ALOGPS
logP	6.13	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	100.12 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	186.582	30932474
DeepCCS	[M-H]-	183.928	30932474
DeepCCS	[M-2H]-	218.282	30932474
DeepCCS	[M+Na]+	194.571	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	20.4969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2703.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	420.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	220.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	871.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	660.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1961.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	601.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1666.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	689.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	467.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	359.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoethyl oleate	CCCCCCCCC=CCCCCCCCC(=O)OCCN	2736.6	Standard polar	33892256
2-Aminoethyl oleate	CCCCCCCCC=CCCCCCCCC(=O)OCCN	2390.9	Standard non polar	33892256
2-Aminoethyl oleate	CCCCCCCCC=CCCCCCCCC(=O)OCCN	2453.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminoethyl oleate,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C	2601.9	Semi standard non polar	33892256
2-Aminoethyl oleate,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C	2594.5	Standard non polar	33892256
2-Aminoethyl oleate,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C	2779.2	Standard polar	33892256
2-Aminoethyl oleate,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C	2841.4	Semi standard non polar	33892256
2-Aminoethyl oleate,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C	2731.2	Standard non polar	33892256
2-Aminoethyl oleate,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C)[Si](C)(C)C	2698.3	Standard polar	33892256
2-Aminoethyl oleate,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C(C)(C)C	2826.1	Semi standard non polar	33892256
2-Aminoethyl oleate,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C(C)(C)C	2777.7	Standard non polar	33892256
2-Aminoethyl oleate,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN[Si](C)(C)C(C)(C)C	2853.4	Standard polar	33892256
2-Aminoethyl oleate,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3277.0	Semi standard non polar	33892256
2-Aminoethyl oleate,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.8	Standard non polar	33892256
2-Aminoethyl oleate,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoethyl oleate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9340000000-687cc6715b2a61b4ab89	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminoethyl oleate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-Aminoethyl oleate 10V, Positive-QTOF	splash10-004i-4129000000-00d7791666bb75879ac8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoethyl oleate 20V, Positive-QTOF	splash10-0296-9211000000-c0bfb485da6d9a6c4899	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoethyl oleate 40V, Positive-QTOF	splash10-052f-9000000000-01c370995bce010d2943	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoethyl oleate 10V, Negative-QTOF	splash10-00di-0079000000-8ee2c36c71ecc5777f60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoethyl oleate 20V, Negative-QTOF	splash10-03l0-3093000000-197c1c42173deebfa12d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminoethyl oleate 40V, Negative-QTOF	splash10-0089-9580000000-e8edc4d26feaff8684da	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

24958657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91527

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 2-Aminoethyl oleate (HMDB0245016)

MOL for HMDB0245016 (2-Aminoethyl oleate)

3D MOL for HMDB0245016 (2-Aminoethyl oleate)

3D SDF for HMDB0245016 (2-Aminoethyl oleate)

3D-SDF for HMDB0245016 (2-Aminoethyl oleate)

PDB for HMDB0245016 (2-Aminoethyl oleate)

3D PDB for HMDB0245016 (2-Aminoethyl oleate)

SMILES for HMDB0245016 (2-Aminoethyl oleate)

INCHI for HMDB0245016 (2-Aminoethyl oleate)

Structure for HMDB0245016 (2-Aminoethyl oleate)

3D Structure for HMDB0245016 (2-Aminoethyl oleate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra