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Showing metabocard for SM(d19:1/LTE4) (HMDB0290677)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-16 05:39:52 UTC
Update Date2022-11-30 20:07:16 UTC
HMDB IDHMDB0290677
Secondary Accession NumbersNone
Metabolite Identification
Common NameSM(d19:1/LTE4)
DescriptionSM(d19:1/LTE4) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d19:1/LTE4) consists of a sphingosine backbone and a Leukotriene E4 chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0290677 (SM(d19:1/LTE4))


  Mrv1652309162107402D          

 61 60  0  0  1  0            999 V2000
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M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0290677 (SM(d19:1/LTE4))

HMDB0290677
     RDKit          3D
SM(d19:1/LTE4)
147146  0  0  0  0  0  0  0  0999 V2000
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   -6.4905   -0.1502    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7873    2.2507    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    2.1858    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    3.5034    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    3.7039   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8198    3.5429   -6.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.6216   -6.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7809    2.3209   -3.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.5459   -2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7900    3.2614   -4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    3.6336   -7.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    4.3636   -5.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.3457   -4.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.1007   -4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    3.1969   -3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   1
M  END
Download

3D SDF for HMDB0290677 (SM(d19:1/LTE4))


  Mrv1652309162107402D          

 61 60  0  0  1  0            999 V2000
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M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0290677

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H86N3O9PS/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-33-43(51)42(39-59-60(56,57)58-38-37-50(3,4)5)49-47(55)41(48)40-61-45(44(52)34-32-36-46(53)54)35-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,23,25,27,29-31,33,35,41-45,51-52H,6-14,16,18-22,24,26,28,32,34,36-40,48H2,1-5H3,(H2-,49,53,54,55,56,57)/b17-15-,25-23-,29-27+,33-30+,35-31+/t41-,42-,43+,44-,45+/m0/s1

> <INCHI_KEY>
IVWRBCKFDPNPTI-HJJDGKOQSA-N

> <FORMULA>
C47H86N3O9PS

> <MOLECULAR_WEIGHT>
900.25

> <EXACT_MASS>
899.582239533

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.55833769773213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxynonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
4.470212632300099

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.153784849444196

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8623753161611685

> <JCHEM_PKA_STRONGEST_BASIC>
8.048705991555149

> <JCHEM_POLAR_SURFACE_AREA>
191.47

> <JCHEM_REFRACTIVITY>
269.0790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxynonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0290677 (SM(d19:1/LTE4))

HMDB0290677
     RDKit          3D
SM(d19:1/LTE4)
147146  0  0  0  0  0  0  0  0999 V2000
   -5.1439   -0.7967    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3365    2.1858    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529    3.5034    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    3.7039   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    2.6565   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    2.8190   -2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713    3.0181   -3.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.0857   -3.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    3.2780   -4.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    3.3595   -5.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    3.5429   -6.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.6216   -6.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3298    1.7937   -0.6995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    1.1891    0.4426 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6620    0.7957    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2710   -0.5496    3.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.1180    5.0709 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0631   -1.4713    4.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -1.1921    4.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1138   -2.4929    6.7403 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5172   -1.3545    7.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -3.5196    6.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.0486    7.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    2.1408    1.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1263    3.2994    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2440    0.6998    1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.1718    2.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -1.5201    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6075   -5.4708    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6827    8.3438   -7.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    7.8562   -6.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    9.7052   -7.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   1
M  END
Download

PDB for HMDB0290677 (SM(d19:1/LTE4))

HEADER    PROTEIN                                 16-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-21         0                                  
HETATM    1  C   UNK     0       7.815  -7.319   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.979  -6.311   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       7.971  -5.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.987  -7.475   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.143  -5.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.598  -5.807   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.762  -4.799   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      14.218  -5.303   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      14.722  -3.848   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      13.714  -6.758   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.673  -5.807   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.964  -7.319   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.419  -7.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.165  -9.840   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.546 -10.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.091  -9.840   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.927 -10.848   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.471 -10.344   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.307 -11.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.852 -10.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.688 -11.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.233 -11.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.069 -12.360   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.614 -11.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.449 -12.864   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.994 -12.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.830 -13.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.625 -12.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.789 -13.873   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.244 -13.368   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      18.583  -6.815   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      20.038  -7.319   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.202  -6.311   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.329  -8.832   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      19.980 -10.332   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      21.784  -9.336   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0      22.075 -10.848   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0      23.531 -11.352   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.822 -12.864   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.658 -13.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.949 -15.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.404 -15.889   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.695 -17.401   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.150 -17.905   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.314 -16.897   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.769 -17.401   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.933 -16.393   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.642 -14.881   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.806 -13.873   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.515 -12.360   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.680 -11.352   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.135 -11.856   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.695 -10.344   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      24.404  -8.832   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.150 -10.848   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.314  -9.840   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.769 -10.344   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.933  -9.336   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      29.642  -7.824   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      31.389  -9.840   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   54                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   39   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
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3D PDB for HMDB0290677 (SM(d19:1/LTE4))

COMPND    HMDB0290677
HETATM    1  C1  UNL     1      -5.144  -0.797   1.536  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.491  -0.150   1.586  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.513   1.158   2.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.787   2.251   1.624  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.337   2.186   1.346  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.953   3.503   0.758  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.444   3.704  -0.405  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.136   2.656  -1.393  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.838   2.819  -2.652  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.271   3.018  -3.806  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.830   3.086  -3.836  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.220   3.278  -4.986  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.191   3.359  -5.118  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.820   3.543  -6.247  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.287   3.622  -6.314  1.00  0.00           C  
HETATM   16  S1  UNL     1       3.110   2.026  -6.038  1.00  0.00           S  
HETATM   17  C16 UNL     1       2.837   1.342  -4.416  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.373   2.117  -3.265  1.00  0.00           C  
HETATM   19  N1  UNL     1       4.781   2.321  -3.233  1.00  0.00           N  
HETATM   20  C18 UNL     1       2.818   1.546  -2.022  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.804   0.771  -2.078  1.00  0.00           O  
HETATM   22  N2  UNL     1       3.330   1.794  -0.699  1.00  0.00           N  
HETATM   23  C19 UNL     1       2.698   1.189   0.443  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.662   0.796   1.544  1.00  0.00           C  
HETATM   25  O2  UNL     1       2.977   0.235   2.589  1.00  0.00           O  
HETATM   26  P1  UNL     1       3.855  -0.172   3.933  1.00  0.00           P  
HETATM   27  O3  UNL     1       5.271  -0.550   3.690  1.00  0.00           O  
HETATM   28  O4  UNL     1       3.854   1.118   5.071  1.00  0.00           O1-
HETATM   29  O5  UNL     1       3.063  -1.471   4.717  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.706  -1.192   4.716  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.840  -2.227   5.352  1.00  0.00           C  
HETATM   32  N3  UNL     1       1.114  -2.493   6.740  1.00  0.00           N1+
HETATM   33  C23 UNL     1       1.517  -1.355   7.503  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.138  -3.520   6.881  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.081  -3.049   7.389  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.621   2.141   1.044  1.00  0.00           C  
HETATM   37  O6  UNL     1       2.126   3.299   1.523  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.823   1.323   2.008  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.244   0.700   1.512  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.140  -0.172   2.343  1.00  0.00           C  
HETATM   41  C30 UNL     1      -1.119  -1.520   1.600  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.858  -2.598   2.290  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.860  -3.821   1.375  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.467  -4.240   0.994  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.607  -5.471   0.096  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.176  -6.630   0.826  1.00  0.00           C  
HETATM   47  C36 UNL     1      -0.242  -7.096   1.946  1.00  0.00           C  
HETATM   48  C37 UNL     1       1.056  -7.590   1.333  1.00  0.00           C  
HETATM   49  C38 UNL     1       1.987  -8.045   2.402  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.387  -6.942   3.317  1.00  0.00           C  
HETATM   51  C40 UNL     1       3.128  -5.879   2.536  1.00  0.00           C  
HETATM   52  C41 UNL     1       3.569  -4.765   3.481  1.00  0.00           C  
HETATM   53  C42 UNL     1       4.308  -3.737   2.624  1.00  0.00           C  
HETATM   54  C43 UNL     1       2.733   4.142  -7.639  1.00  0.00           C  
HETATM   55  O7  UNL     1       2.279   3.336  -8.698  1.00  0.00           O  
HETATM   56  C44 UNL     1       2.532   5.576  -7.912  1.00  0.00           C  
HETATM   57  C45 UNL     1       1.129   6.062  -7.876  1.00  0.00           C  
HETATM   58  C46 UNL     1       0.991   7.546  -8.217  1.00  0.00           C  
HETATM   59  C47 UNL     1       1.683   8.344  -7.198  1.00  0.00           C  
HETATM   60  O8  UNL     1       2.144   7.856  -6.141  1.00  0.00           O  
HETATM   61  O9  UNL     1       1.830   9.705  -7.420  1.00  0.00           O  
HETATM   62  H1  UNL     1      -4.431  -0.363   2.272  1.00  0.00           H  
HETATM   63  H2  UNL     1      -4.672  -0.817   0.547  1.00  0.00           H  
HETATM   64  H3  UNL     1      -5.262  -1.880   1.902  1.00  0.00           H  
HETATM   65  H4  UNL     1      -7.233  -0.879   2.052  1.00  0.00           H  
HETATM   66  H5  UNL     1      -6.868  -0.072   0.534  1.00  0.00           H  
HETATM   67  H6  UNL     1      -7.619   1.415   2.411  1.00  0.00           H  
HETATM   68  H7  UNL     1      -6.196   1.045   3.369  1.00  0.00           H  
HETATM   69  H8  UNL     1      -5.935   3.175   2.298  1.00  0.00           H  
HETATM   70  H9  UNL     1      -6.354   2.595   0.699  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.945   1.344   0.807  1.00  0.00           H  
HETATM   72  H11 UNL     1      -3.816   2.155   2.356  1.00  0.00           H  
HETATM   73  H12 UNL     1      -4.134   4.385   1.405  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.209   4.731  -0.717  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.440   1.617  -1.026  1.00  0.00           H  
HETATM   76  H15 UNL     1      -2.057   2.549  -1.526  1.00  0.00           H  
HETATM   77  H16 UNL     1      -4.957   2.754  -2.575  1.00  0.00           H  
HETATM   78  H17 UNL     1      -3.858   3.136  -4.721  1.00  0.00           H  
HETATM   79  H18 UNL     1      -1.210   3.006  -2.986  1.00  0.00           H  
HETATM   80  H19 UNL     1      -1.817   3.379  -5.917  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.790   3.261  -4.196  1.00  0.00           H  
HETATM   82  H21 UNL     1       0.231   3.634  -7.149  1.00  0.00           H  
HETATM   83  H22 UNL     1       2.610   4.364  -5.539  1.00  0.00           H  
HETATM   84  H23 UNL     1       3.388   0.346  -4.395  1.00  0.00           H  
HETATM   85  H24 UNL     1       1.762   1.101  -4.259  1.00  0.00           H  
HETATM   86  H25 UNL     1       2.949   3.197  -3.297  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.291   1.794  -3.987  1.00  0.00           H  
HETATM   88  H27 UNL     1       5.183   2.102  -2.289  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.152   2.402  -0.592  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.105   0.302   0.148  1.00  0.00           H  
HETATM   91  H30 UNL     1       4.289  -0.037   1.099  1.00  0.00           H  
HETATM   92  H31 UNL     1       4.373   1.584   1.804  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.418  -1.178   3.623  1.00  0.00           H  
HETATM   94  H33 UNL     1       1.468  -0.153   5.063  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.849  -3.155   4.772  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.212  -1.808   5.321  1.00  0.00           H  
HETATM   97  H36 UNL     1       0.869  -0.470   7.349  1.00  0.00           H  
HETATM   98  H37 UNL     1       2.599  -1.122   7.414  1.00  0.00           H  
HETATM   99  H38 UNL     1       1.376  -1.636   8.586  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.675  -4.505   6.586  1.00  0.00           H  
HETATM  101  H40 UNL     1       2.974  -3.272   6.218  1.00  0.00           H  
HETATM  102  H41 UNL     1       2.419  -3.633   7.951  1.00  0.00           H  
HETATM  103  H42 UNL     1      -0.070  -4.151   7.261  1.00  0.00           H  
HETATM  104  H43 UNL     1      -0.998  -2.565   7.040  1.00  0.00           H  
HETATM  105  H44 UNL     1       0.033  -2.862   8.466  1.00  0.00           H  
HETATM  106  H45 UNL     1       0.985   2.408   0.147  1.00  0.00           H  
HETATM  107  H46 UNL     1       2.252   3.199   2.514  1.00  0.00           H  
HETATM  108  H47 UNL     1       1.051   1.242   3.038  1.00  0.00           H  
HETATM  109  H48 UNL     1      -0.478   0.822   0.482  1.00  0.00           H  
HETATM  110  H49 UNL     1      -2.151   0.233   2.234  1.00  0.00           H  
HETATM  111  H50 UNL     1      -0.791  -0.304   3.368  1.00  0.00           H  
HETATM  112  H51 UNL     1      -1.479  -1.339   0.581  1.00  0.00           H  
HETATM  113  H52 UNL     1      -0.043  -1.814   1.533  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.333  -2.857   3.256  1.00  0.00           H  
HETATM  115  H54 UNL     1      -2.902  -2.345   2.525  1.00  0.00           H  
HETATM  116  H55 UNL     1      -2.485  -4.613   1.795  1.00  0.00           H  
HETATM  117  H56 UNL     1      -2.343  -3.429   0.422  1.00  0.00           H  
HETATM  118  H57 UNL     1       0.173  -4.436   1.868  1.00  0.00           H  
HETATM  119  H58 UNL     1       0.033  -3.446   0.375  1.00  0.00           H  
HETATM  120  H59 UNL     1      -1.363  -5.176  -0.682  1.00  0.00           H  
HETATM  121  H60 UNL     1       0.313  -5.693  -0.467  1.00  0.00           H  
HETATM  122  H61 UNL     1      -2.141  -6.398   1.269  1.00  0.00           H  
HETATM  123  H62 UNL     1      -1.376  -7.505   0.133  1.00  0.00           H  
HETATM  124  H63 UNL     1      -0.728  -7.957   2.432  1.00  0.00           H  
HETATM  125  H64 UNL     1      -0.102  -6.303   2.674  1.00  0.00           H  
HETATM  126  H65 UNL     1       1.555  -6.855   0.692  1.00  0.00           H  
HETATM  127  H66 UNL     1       0.792  -8.509   0.740  1.00  0.00           H  
HETATM  128  H67 UNL     1       2.906  -8.443   1.878  1.00  0.00           H  
HETATM  129  H68 UNL     1       1.539  -8.915   2.975  1.00  0.00           H  
HETATM  130  H69 UNL     1       3.042  -7.308   4.150  1.00  0.00           H  
HETATM  131  H70 UNL     1       1.545  -6.444   3.818  1.00  0.00           H  
HETATM  132  H71 UNL     1       2.512  -5.475   1.713  1.00  0.00           H  
HETATM  133  H72 UNL     1       4.025  -6.325   2.052  1.00  0.00           H  
HETATM  134  H73 UNL     1       2.736  -4.318   4.033  1.00  0.00           H  
HETATM  135  H74 UNL     1       4.285  -5.210   4.206  1.00  0.00           H  
HETATM  136  H75 UNL     1       4.949  -4.290   1.885  1.00  0.00           H  
HETATM  137  H76 UNL     1       5.019  -3.205   3.277  1.00  0.00           H  
HETATM  138  H77 UNL     1       3.559  -3.113   2.131  1.00  0.00           H  
HETATM  139  H78 UNL     1       3.884   3.994  -7.723  1.00  0.00           H  
HETATM  140  H79 UNL     1       1.933   2.477  -8.378  1.00  0.00           H  
HETATM  141  H80 UNL     1       3.026   5.798  -8.909  1.00  0.00           H  
HETATM  142  H81 UNL     1       3.163   6.167  -7.190  1.00  0.00           H  
HETATM  143  H82 UNL     1       0.727   5.897  -6.839  1.00  0.00           H  
HETATM  144  H83 UNL     1       0.508   5.495  -8.571  1.00  0.00           H  
HETATM  145  H84 UNL     1      -0.072   7.821  -8.316  1.00  0.00           H  
HETATM  146  H85 UNL     1       1.444   7.744  -9.219  1.00  0.00           H  
HETATM  147  H86 UNL     1       1.464  10.382  -6.755  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   12   79
CONECT   12   13   80
CONECT   13   14   14   81
CONECT   14   15   82
CONECT   15   16   54   83
CONECT   16   17
CONECT   17   18   84   85
CONECT   18   19   20   86
CONECT   19   87   88
CONECT   20   21   21   22
CONECT   22   23   89
CONECT   23   24   36   90
CONECT   24   25   91   92
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   34   35
CONECT   33   97   98   99
CONECT   34  100  101  102
CONECT   35  103  104  105
CONECT   36   37   38  106
CONECT   37  107
CONECT   38   39   39  108
CONECT   39   40  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47   48  124  125
CONECT   48   49  126  127
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51   52  132  133
CONECT   52   53  134  135
CONECT   53  136  137  138
CONECT   54   55   56  139
CONECT   55  140
CONECT   56   57  141  142
CONECT   57   58  143  144
CONECT   58   59  145  146
CONECT   59   60   60   61
CONECT   61  147
END
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SMILES for HMDB0290677 (SM(d19:1/LTE4))

CCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0290677 (SM(d19:1/LTE4))

InChI=1S/C47H86N3O9PS/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-33-43(51)42(39-59-60(56,57)58-38-37-50(3,4)5)49-47(55)41(48)40-61-45(44(52)34-32-36-46(53)54)35-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,23,25,27,29-31,33,35,41-45,51-52H,6-14,16,18-22,24,26,28,32,34,36-40,48H2,1-5H3,(H2-,49,53,54,55,56,57)/b17-15-,25-23-,29-27+,33-30+,35-31+/t41-,42-,43+,44-,45+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-{[(2S,3R,4E)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulphanyl}-1-hydroxypropylidene]amino}-3-hydroxynonadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazaniumGenerator
Chemical FormulaC47H86N3O9PS
Average Molecular Weight900.25
Monoisotopic Molecular Weight899.582239533
IUPAC Name(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxynonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R,4E)-2-[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanamido]-3-hydroxynonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C47H86N3O9PS/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-33-43(51)42(39-59-60(56,57)58-38-37-50(3,4)5)49-47(55)41(48)40-61-45(44(52)34-32-36-46(53)54)35-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,23,25,27,29-31,33,35,41-45,51-52H,6-14,16,18-22,24,26,28,32,34,36-40,48H2,1-5H3,(H2-,49,53,54,55,56,57)/b17-15-,25-23-,29-27+,33-30+,35-31+/t41-,42-,43+,44-,45+/m0/s1
InChI KeyIVWRBCKFDPNPTI-HJJDGKOQSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.6ALOGPS
logP4.47ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area191.47 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity269.08 m³·mol⁻¹ChemAxon
Polarizability107.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.30332859911
AllCCS[M+H-H2O]+312.35832859911
AllCCS[M+Na]+312.19832859911
AllCCS[M+NH4]+312.22632859911
AllCCS[M-H]-290.95132859911
AllCCS[M+Na-2H]-295.97432859911
AllCCS[M+HCOO]-301.46532859911
DeepCCS[M+H]+309.83830932474
DeepCCS[M-H]-308.11530932474
DeepCCS[M-2H]-342.14630932474
DeepCCS[M+Na]+316.16730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 10V, Positive-QTOFsplash10-0ue9-0600000009-1caf4a3d157ce99443092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 20V, Positive-QTOFsplash10-0ue9-0600000009-1caf4a3d157ce99443092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 40V, Positive-QTOFsplash10-001i-0900000011-9a9a22d9a05039c6c6e82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 10V, Positive-QTOFsplash10-0a4i-0000000119-1d96c3ab9b3a5ac977de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 20V, Positive-QTOFsplash10-0ai0-0000000929-1976a4837274e62b30fe2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 40V, Positive-QTOFsplash10-00di-0000001911-e99090d4eac77f0a6b6c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 10V, Positive-QTOFsplash10-00di-0000000119-b1ba024cf52184cf351d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 20V, Positive-QTOFsplash10-00e0-0000000929-11c1c8f33d3377d0637c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d19:1/LTE4) 40V, Positive-QTOFsplash10-000i-0000001911-27296e17167ce4d60a282021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available