MiMeDB: Showing metabocard for 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine (MMDBc0055098)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:42:02 UTC

Update Date

2022-08-12 20:09:13 UTC

Metabolite ID

MMDBc0055098

Metabolite Identification

Common Name

1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine

Description

1-oleoyl-sn-glycero-3-phosphoserine(1-), also known as 1-C18:1(omega-9)-lysophosphatidylserine, belongs to the class of organic compounds known as 1-acyl-glycerol-3-phosphoserines. These are monoacylglycerol-3-phosphoserines with a fatty acyl chain linked to the O1-atom of the glycerol moiety. Based on a literature review very few articles have been published on 1-oleoyl-sn-glycero-3-phosphoserine(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221422D          

 39 38  0  0  1  0            999 V2000
    7.0934    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    2.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  CHG  1  29  -1
M  END


  Mrv1652306172221422D          

 39 38  0  0  1  0            999 V2000
    7.0934    9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3815    3.6829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    4.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0960    2.4454    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.6506    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815    2.8579    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36  9  1  0  0  0  0
 37 10  1  0  0  0  0
 21 38  1  1  0  0  0
 22 39  1  1  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
MMDBc0055098

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP(O)(=O)OC[C@]([H])(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1

> <INCHI_KEY>
JZWNYZVVZXZRRH-YFKVPUFHSA-M

> <FORMULA>
C24H45NO9P

> <MOLECULAR_WEIGHT>
522.596

> <EXACT_MASS>
522.283742611

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54743396626337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoate

> <JCHEM_LOGP>
3.1396522024248785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.213428710915933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080063842116909

> <JCHEM_PKA_STRONGEST_BASIC>
9.376581814113422

> <JCHEM_POLAR_SURFACE_AREA>
168.43999999999997

> <JCHEM_REFRACTIVITY>
144.3981

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      13.241  16.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241  15.345   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907  14.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.907  13.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574  12.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.574  10.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   9.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   8.415   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.910   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.245   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.579   6.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.913   6.105   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      30.579   8.415   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      22.577   3.795   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.576   7.645   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.246   6.875   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      31.913   4.565   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      27.348   4.771   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      25.808   7.438   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      27.912   6.875   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      26.578   6.105   0.000  0.00  0.00           P+0
HETATM   36  H   UNK     0       6.573   8.415   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.573   5.335   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      22.577   6.875   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      30.579   5.335   0.000  0.00  0.00           H+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   36                                                  
CONECT   10    9   11   37                                                  
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   23                                                       
CONECT   18   21   32                                                       
CONECT   19   21   33                                                       
CONECT   20   22   34                                                       
CONECT   21   18   19   26   38                                             
CONECT   22   20   24   25   39                                             
CONECT   23   17   27   32                                                  
CONECT   24   22   28   29                                                  
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   24                                                            
CONECT   30   35                                                            
CONECT   31   35                                                            
CONECT   32   18   23                                                       
CONECT   33   19   35                                                       
CONECT   34   20   35                                                       
CONECT   35   30   31   33   34                                             
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

Synonyms

Value	Source
1-(9Z)-Octadecenoyl-sn-glycero-3-phosphoserine(1-)	ChEBI
1-(9Z-Octadecenoyl)-sn-glycero-3-phospho-L-serine	ChEBI
1-C18:1(Omega-9)-lysophosphatidylserine	ChEBI

Molecular Formula

C₂₄H₄₅NO₉P

Average Mass

522.596

Monoisotopic Mass

522.283742611

IUPAC Name

(2S)-2-amino-3-({hydroxy[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoate

Traditional Name

(2S)-2-amino-3-{[hydroxy((2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP(O)(=O)OC[C@]([H])(N)C([O-])=O

InChI Identifier

InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1

InChI Key

JZWNYZVVZXZRRH-YFKVPUFHSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-glycerol-3-phosphoserines. These are monoacylglycerol-3-phosphoserines with a fatty acyl chain linked to the O1-atom of the glycerol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoserines

Direct Parent

1-acyl-glycerol-3-phosphoserines

Alternative Parents

Substituents

1-monoacyl-glycerol-3-phosphoserine
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Amino acid or derivatives
Amino acid
Carboxylic acid salt
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-acyl-sn-glycero-3-phosphoserine(1-) (CHEBI:74617 )
lysophosphatidylserine 18:1(1-) (CHEBI:74617 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	3.14	ChemAxon
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.44 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	144.4 m³·mol⁻¹	ChemAxon
Polarizability	56.55 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

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1
Bacteria	Actinobacteria	1	Human

Exposure Sources

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29368371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71627199

PDB ID

Not Available

ChEBI ID

74617

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-L-serine (MMDBc0055098)

MOL for #<Metabolite:0x00007fdb480a54a8>

3D MOL for #<Metabolite:0x00007fdb480a54a8>

3D SDF for #<Metabolite:0x00007fdb480a54a8>

3D-SDF for #<Metabolite:0x00007fdb480a54a8>

PDB for #<Metabolite:0x00007fdb480a54a8>

3D PDB for #<Metabolite:0x00007fdb480a54a8>

SMILES for #<Metabolite:0x00007fdb480a54a8>

INCHI for #<Metabolite:0x00007fdb480a54a8>

Structure for #<Metabolite:0x00007fdb480a54a8>

3D Structure for #<Metabolite:0x00007fdb480a54a8>