MiMeDB: Showing metabocard for LysoPE(14:1(9Z)/0:0) (MMDBc0060350)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-09 19:28:19 UTC

Update Date

2023-02-09 19:28:19 UTC

Metabolite ID

MMDBc0060350

Metabolite Identification

Common Name

LysoPE(14:1(9Z)/0:0)

Description

is a lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position.LysoPE(14:1(9Z)/0:0), in particular, consists of one 9Z-tetradecenoyl chain. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Some LPLs serve important signaling functions such as lysophosphatidic acid. Lysophosphatidylethanolamines (LPEs) can function as plant growth regulators with several diverse uses. (LPEs) are approved for outdoor agricultural use to accelerate ripening and improve the quality of fresh produce.

Structure

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


  Mrv0541 02241201422D          

 29 28  0  0  1  0            999 V2000
   21.5447  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8696  -16.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1945  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2199  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428  -17.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8949  -16.5829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052  -15.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2847  -17.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5701  -16.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9203  -16.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5955  -16.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4574  -17.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9456  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0891  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9470  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6614  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3759  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0904  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049  -15.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  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  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0011501
     RDKit          3D
LysoPE(14:1(9Z)/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3537    0.1792    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -0.3297    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -0.5759   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3358   -1.5969   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4082    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.2757   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2942   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.0166   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    0.2368   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    1.5475   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.6950   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.9222   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    3.0342    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.9239   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.0720   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    1.7871    0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    0.8144    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.5501    1.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7530   -1.0121    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.4963    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.5931   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -2.6154   -0.0269 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8344   -3.4588    1.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -3.6475   -1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -1.6657   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588   -0.5743    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.3417    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.4324    1.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -0.5957    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.6861    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.9908    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9097    0.4915    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8281   -1.1822    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752   -0.9297   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777    0.4040   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.6976   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.6295   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -1.3769    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.1408    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5262   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -2.1375   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8325   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.0100   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -0.6022   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    0.3656   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.3652   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.4375   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.7783   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.7986    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    3.8201   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.0169   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.0156   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.0452    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    1.0837    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.7758   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.5515    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.9541    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -2.4765    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.0699    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -3.0852   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.9383    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268   -0.0611    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652    0.7196   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548   -0.2249    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    2.3590    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    1.2948    2.3718 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
M  END


  Mrv0541 02241201422D          

 29 28  0  0  1  0            999 V2000
   21.5447  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8696  -16.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1945  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2199  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194  -16.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428  -17.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8949  -16.5829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052  -15.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2847  -17.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5701  -16.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452  -16.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9203  -16.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5955  -16.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4574  -17.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9456  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3746  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0891  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9470  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6614  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3759  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0904  -16.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049  -16.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049  -15.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  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  1  0  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060350

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1

> <INCHI_KEY>
ADNZOMZMSANELY-OOFWQKGWSA-N

> <FORMULA>
C19H38NO7P

> <MOLECULAR_WEIGHT>
423.4813

> <EXACT_MASS>
423.238589087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52839069729498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.2788024398089988

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
109.32709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011501
     RDKit          3D
LysoPE(14:1(9Z)/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3537    0.1792    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -0.3297    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -0.5759   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3358   -1.5969   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4082    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.2757   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2942   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.0166   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    0.2368   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    1.5475   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.6950   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.9222   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    3.0342    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.9239   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.0720   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    1.7871    0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    0.8144    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.5501    1.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7530   -1.0121    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.4963    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.5931   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -2.6154   -0.0269 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8344   -3.4588    1.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -3.6475   -1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -1.6657   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588   -0.5743    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.3417    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.4324    1.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -0.5957    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.6861    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.9908    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9097    0.4915    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8281   -1.1822    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752   -0.9297   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777    0.4040   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.6976   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.6295   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -1.3769    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.1408    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5262   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -2.1375   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8325   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.0100   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -0.6022   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    0.3656   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.3652   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.4375   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.7783   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.7986    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    3.8201   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.0169   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.0156   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.0452    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    1.0837    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.7758   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.5515    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.9541    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -2.4765    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.0699    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -3.0852   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.9383    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268   -0.0611    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652    0.7196   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548   -0.2249    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    2.3590    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    1.2948    2.3718 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  1
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      40.217 -30.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.957 -31.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.696 -30.955   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.477 -31.682   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.436 -31.682   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.973 -33.137   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      42.737 -30.955   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      42.010 -29.694   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.465 -32.215   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      43.998 -30.227   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      45.258 -30.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.518 -30.227   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      47.778 -30.955   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      40.054 -33.193   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      17.765 -30.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.098 -31.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.432 -30.912   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.766 -31.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.099 -30.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.433 -30.912   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.767 -31.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.100 -30.912   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.434 -31.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.768 -30.912   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.101 -31.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.435 -30.912   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.769 -31.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.102 -30.912   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      35.102 -29.372   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   28                                                       
CONECT    6    2                                                            
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    5   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0011501
HETATM    1  C1  UNL     1      -8.354   0.179   1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.161  -0.330   0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.420  -0.576  -0.682  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.336  -1.597  -0.682  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.215  -1.408   0.205  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.973  -1.276  -0.213  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.511  -1.294  -1.611  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.827   0.017  -2.013  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.629   0.237  -1.130  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.947   1.547  -1.560  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.758   1.695  -0.627  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.032   2.922  -0.894  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.188   3.034   0.047  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.166   1.924  -0.079  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.014   1.072  -0.982  1.00  0.00           O  
HETATM   16  O2  UNL     1       3.238   1.787   0.757  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.218   0.814   0.772  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.673  -0.550   1.089  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.753  -1.012   0.183  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.866  -1.496   1.208  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.464  -1.593  -0.027  1.00  0.00           O  
HETATM   22  P1  UNL     1       6.801  -2.615  -0.027  1.00  0.00           P  
HETATM   23  O5  UNL     1       6.834  -3.459   1.232  1.00  0.00           O  
HETATM   24  O6  UNL     1       6.758  -3.648  -1.391  1.00  0.00           O  
HETATM   25  O7  UNL     1       8.190  -1.666  -0.185  1.00  0.00           O  
HETATM   26  C18 UNL     1       8.059  -0.574   0.663  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.262   0.342   0.596  1.00  0.00           C  
HETATM   28  N1  UNL     1       9.027   1.432   1.504  1.00  0.00           N  
HETATM   29  H1  UNL     1      -8.191  -0.596   2.485  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.432   0.686   1.390  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.920   0.991   2.288  1.00  0.00           H  
HETATM   32  H4  UNL     1      -9.910   0.492   0.340  1.00  0.00           H  
HETATM   33  H5  UNL     1      -9.828  -1.182   0.870  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.175  -0.930  -1.451  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.078   0.404  -1.089  1.00  0.00           H  
HETATM   36  H8  UNL     1      -7.001  -1.698  -1.734  1.00  0.00           H  
HETATM   37  H9  UNL     1      -7.772  -2.630  -0.425  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.319  -1.377   1.307  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.154  -1.141   0.547  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.267  -1.526  -2.366  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.744  -2.138  -1.738  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.555   0.833  -1.816  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.482  -0.010  -3.046  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.934  -0.602  -1.126  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.017   0.366  -0.075  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.677   2.365  -1.459  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.655   1.437  -2.610  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.188   0.778  -0.703  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.199   1.799   0.393  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.633   3.820  -0.733  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.363   3.017  -1.953  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.722   4.016  -0.071  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.855   3.045   1.121  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.036   1.084   1.493  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.649   0.776  -0.271  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.162  -0.552   2.100  1.00  0.00           H  
HETATM   57  H29 UNL     1       2.577  -1.954   0.361  1.00  0.00           H  
HETATM   58  H30 UNL     1       4.538  -2.476   1.610  1.00  0.00           H  
HETATM   59  H31 UNL     1       5.585  -1.070   1.927  1.00  0.00           H  
HETATM   60  H32 UNL     1       6.701  -3.085  -2.201  1.00  0.00           H  
HETATM   61  H33 UNL     1       7.970  -0.938   1.701  1.00  0.00           H  
HETATM   62  H34 UNL     1       7.127  -0.061   0.394  1.00  0.00           H  
HETATM   63  H35 UNL     1       9.465   0.720  -0.411  1.00  0.00           H  
HETATM   64  H36 UNL     1      10.155  -0.225   0.926  1.00  0.00           H  
HETATM   65  H37 UNL     1       9.232   2.359   1.074  1.00  0.00           H  
HETATM   66  H38 UNL     1       9.579   1.295   2.372  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    6   38
CONECT    6    7   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   60
CONECT   25   26
CONECT   26   27   61   62
CONECT   27   28   63   64
CONECT   28   65   66
END

HMDB0011501
     RDKit          3D
LysoPE(14:1(9Z)/0:0)
 66 65  0  0  0  0  0  0  0  0999 V2000
   -8.3537    0.1792    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1608   -0.3297    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4203   -0.5759   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3358   -1.5969   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150   -1.4082    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732   -1.2757   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -1.2942   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.0166   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    0.2368   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    1.5475   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.6950   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.9222   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    3.0342    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.9239   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.0720   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    1.7871    0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182    0.8144    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.5501    1.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7530   -1.0121    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.4963    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.5931   -0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012   -2.6154   -0.0269 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8344   -3.4588    1.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -3.6475   -1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -1.6657   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588   -0.5743    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.3417    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.4324    1.5038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910   -0.5957    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4315    0.6861    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9202    0.9908    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9097    0.4915    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8281   -1.1822    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752   -0.9297   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777    0.4040   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.6976   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716   -2.6295   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -1.3769    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -1.1408    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.5262   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -2.1375   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8325   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.0100   -3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -0.6022   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    0.3656   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.3652   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.4375   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.7783   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.7986    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    3.8201   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.0169   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    4.0156   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    3.0452    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    1.0837    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    0.7758   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -0.5515    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.9541    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -2.4765    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -1.0699    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7007   -3.0852   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.9383    1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268   -0.0611    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652    0.7196   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548   -0.2249    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324    2.3590    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    1.2948    2.3718 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
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  8 42  1  0
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  9 45  1  0
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 28 66  1  0
M  END

Synonyms

Value	Source
(9Z-Tetradecenoyl)-lysophosphatidylethanolamine	HMDB
1-Myristoleoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LPE(14:1)	HMDB
LPE(14:1/0:0)	HMDB
LPE(14:1n5/0:0)	HMDB
LPE(14:1W5/0:0)	HMDB
Lyso-pe(14:1)	HMDB
Lyso-pe(14:1/0:0)	HMDB
Lyso-pe(14:1n5/0:0)	HMDB
Lyso-pe(14:1W5/0:0)	HMDB
LysoPE(14:1)	HMDB
LysoPE(14:1/0:0)	HMDB
LysoPE(14:1n5/0:0)	HMDB
LysoPE(14:1W5/0:0)	HMDB
Lysophosphatidylethanolamine(14:1)	HMDB
Lysophosphatidylethanolamine(14:1/0:0)	HMDB
Lysophosphatidylethanolamine(14:1n5/0:0)	HMDB
Lysophosphatidylethanolamine(14:1W5/0:0)	HMDB
1-(9Z-Tetradecenoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LysoPE(14:1(9Z)/0:0)	Lipid Annotator

Molecular Formula

C₁₉H₃₈NO₇P

Average Mass

423.4813

Monoisotopic Mass

423.238589087

IUPAC Name

(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCC)COP(O)(=O)OCCN

InChI Identifier

InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1

InChI Key

ADNZOMZMSANELY-OOFWQKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphoethanolamines (LMGP02050032 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	109.33 m³·mol⁻¹	ChemAxon
Polarizability	46.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7o-2901000000-3fddf794ba0c0d67ec36	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-020r-5392100000-bb14ac3b4c927303415e	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9220200000-29dd447dbace276870fd	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9220000000-81e7d50d4879db97f552	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9210000000-1edfcd5e84849c67553c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05di-1292300000-a31b1472c781090d77cc	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-7590000000-6afe328f1e8be8632c85	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9110000000-0ddbbfbd31352cfcad60	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-6025900000-13006636ad690a704abc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9122000000-4bf155be2272e64220a9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-8db2a4f944342f5ccb39	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0004900000-a98b6b01ea7ca54d2e07	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-4982600000-9dd467c6684fd93a087e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1491000000-4a961a360fcf2dbc0e16	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038556	PE(14:1(9Z)/16:0)	LysoPE(14:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038562	PE(14:1(9Z)/15:0)	LysoPE(14:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038578	PE(14:1(9Z)/14:1(9Z))	LysoPE(14:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038579	PE(14:1(9Z)/14:1(11Z))	(11Z)-Tetradecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038582	PE(14:1(9Z)/15:1(9Z))	(9Z)-pentadec-9-enoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038583	PE(14:1(9Z)/15:1(11Z))	(11Z)-Pentadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038586	PE(14:1(9Z)/16:1(9Z))	(9Z)-hexadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038587	PE(14:1(9Z)/16:1(11Z))	11-hexadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038601	PE(14:1(9Z)/18:1(9Z))	(9Z)-octadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038602	PE(14:1(9Z)/18:1(11Z))	11Z-Octadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038613	PE(14:1(9Z)/18:0)	LysoPE(14:1(9Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038624	PE(14:1(9Z)/20:1(13Z))	13-Eicosenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038625	PE(14:1(9Z)/20:1(11Z))	11Z-Eicosenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038636	PE(14:1(9Z)/20:0)	Arachidic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038652	PE(14:1(9Z)/22:1(9Z))	9Z-Docosenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038653	PE(14:1(9Z)/22:1(11Z))	Cetoleic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038670	PE(14:1(9Z)/22:0)	Behenic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0011501

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028217

KNApSAcK ID

Not Available

Chemspider ID

24769381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52925151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPE(14:1(9Z)/0:0) (MMDBc0060350)

MOL for #<Metabolite:0x00007fa4ad411cf8>

3D MOL for #<Metabolite:0x00007fa4ad411cf8>

3D SDF for #<Metabolite:0x00007fa4ad411cf8>

3D-SDF for #<Metabolite:0x00007fa4ad411cf8>

PDB for #<Metabolite:0x00007fa4ad411cf8>

3D PDB for #<Metabolite:0x00007fa4ad411cf8>

SMILES for #<Metabolite:0x00007fa4ad411cf8>

INCHI for #<Metabolite:0x00007fa4ad411cf8>

Structure for #<Metabolite:0x00007fa4ad411cf8>

3D Structure for #<Metabolite:0x00007fa4ad411cf8>