Hmdb loader

Showing metabocard for SM(d18:0/20:0) (HMDB0012090)

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enzymes (50) Show 50 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-03-24 16:22:12 UTC
Update Date2022-03-07 02:51:20 UTC
HMDB IDHMDB0012090
Secondary Accession Numbers
  • HMDB12090
Metabolite Identification
Common NameSM(d18:0/20:0)
DescriptionSphingomyelin (d18:0/20:0) or SM(d18:0/20:0) is a type of sphingolipid found in animal cell membranes, especially in the membranous myelin sheath which surrounds some nerve cell axons. It usually consists of phosphorylcholine and ceramide. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SPH 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 localise 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
Data?1582753010
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012090 (SM(d18:0/20:0))


  Mrv0541 02241203382D          

 52 51  0  0  1  0            999 V2000
    5.7517   -4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6237   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5727   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7738   -4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8952   -4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457   -6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803   -4.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   -5.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871   -4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -5.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811   -5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2030   -5.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4661   -4.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1728   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9098   -5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8947   -4.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015   -4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6317   -5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234   -4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3385   -5.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1956   -5.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1733   -4.1184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.4438   -3.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5039   -6.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8904   -3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7414   -4.8771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.6091   -4.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
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 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 33 32  1  6  0  0  0
 32 43  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 40 44  2  0  0  0  0
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 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 45  2  1  0  0  0  0
 46 45  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END
Download

3D MOL for HMDB0012090 (SM(d18:0/20:0))

HMDB0012090
     RDKit          3D
SM(d18:0/20:0)
141140  0  0  0  0  0  0  0  0999 V2000
   16.1102    2.1614   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4478    0.8376   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2315    0.8098   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395    1.5554   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1766    3.0109   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8745    3.5986   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    3.4142   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217    4.0865    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    4.0373    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8584    2.7922    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    1.6811    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    2.0211    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    2.6009    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.9057    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    1.6259    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    1.9598   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    0.7047   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.1299    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -1.3614    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.1081   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.0337   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -2.1616   -0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -1.9095   -0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5031   -3.0901   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -4.0116   -0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -5.3024   -0.9713 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0866   -5.2323   -0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247   -5.1946   -2.6669 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.9193   -6.7572   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -7.5808    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -8.8602    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -9.8219    1.2084 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.2543   -9.3938    1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8986   -0.6813   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184    0.2849    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    0.6940    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8087   -0.4263    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2487   -0.1524    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128    0.2608   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2501    1.4590   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080    2.8035   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6116    3.4285   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3674    2.7732    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101    3.2740    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8863    4.6541    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6877    5.7404    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6830    5.5331   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4134    6.6932   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8005    2.8941   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    2.5470   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2133    1.9987   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1734    0.1081   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1711    0.4616   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5045    1.1354    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9580   -0.2736   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5901    1.0296   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2423    1.4315   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5587    3.6100   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9170    3.2038   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4948    3.0155   -2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9963    4.6719   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5571    2.3697   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    3.9366   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621    5.1633    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2025    3.6404    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3321    4.6292    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    4.7340    2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187    2.3251    2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    3.0159    3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    1.0665    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    0.9772    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183    1.0566    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    2.6791   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    3.5068    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    1.8794    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    3.3433    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    3.5898    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.9810    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028    1.0944   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    2.6773   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    2.4811    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    0.1987   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    0.9344   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.5213    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981    0.4542    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.9875   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -2.0183    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -3.0852    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.2212   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -2.7673   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -3.6611   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -7.7104   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -7.0074    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -9.3164   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -8.5754    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813   -9.2827    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -8.4451    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943  -10.1877    1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -9.8488    2.5231 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 HMDB0012090 (SM(d18:0/20:0))


  Mrv0541 02241203382D          

 52 51  0  0  1  0            999 V2000
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M  CHG  2  37   1  41  -1
M  END
> <DATABASE_ID>
HMDB0012090

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1

> <INCHI_KEY>
UGRZESKDAPEULH-ACEXITHZSA-N

> <FORMULA>
C43H89N2O6P

> <MOLECULAR_WEIGHT>
761.1503

> <EXACT_MASS>
760.645825102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.37652800450223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
10.048272644638768

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304677696

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.871228359113159

> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409191235433

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
231.38330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20DH sphingomyelin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012090 (SM(d18:0/20:0))

HMDB0012090
     RDKit          3D
SM(d18:0/20:0)
141140  0  0  0  0  0  0  0  0999 V2000
   16.1102    2.1614   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4478    0.8376   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2315    0.8098   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395    1.5554   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1766    3.0109   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8745    3.5986   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    3.4142   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217    4.0865    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2509    4.0373    1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8584    2.7922    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    1.6811    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    2.0211    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    2.6009    1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    2.9057    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2024   -0.0337   -0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -2.1616   -0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -1.9095   -0.8791 C   0  0  1  0  0  0  0  0  0  0  0  0
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 52141  1  0
M  CHG  2  28  -1  32   1
M  END
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PDB for HMDB0012090 (SM(d18:0/20:0))

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      10.737  -9.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.098 -10.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      42.136  -6.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.644  -9.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.738  -8.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.056  -8.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.445 -11.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.403  -8.969   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.764 -10.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.723  -8.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.112 -11.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.070  -8.920   0.000  0.00  0.00           C+0
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HETATM   14  C   UNK     0      17.389  -8.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.779 -11.109   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0      21.403  -8.822   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      25.446 -11.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.737  -8.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.765 -10.265   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.056  -7.931   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.113 -11.011   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.404  -8.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.432 -10.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.042  -6.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.723  -7.736   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.390  -7.834   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.071  -8.628   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.723  -7.883   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.779 -10.961   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      32.098 -10.167   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      41.390  -7.688   0.000  0.00  0.00           N+1
HETATM   38  O   UNK     0      30.695  -6.343   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      30.807 -12.501   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      35.262  -6.465   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.851  -9.104   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      37.376  -6.991   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.737  -8.579   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      36.056  -7.785   0.000  0.00  0.00           P+0
HETATM   45  C   UNK     0      14.778 -11.255   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.431 -10.510   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.111 -11.304   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.764 -10.558   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.445 -11.353   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.097 -10.607   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.777 -11.402   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.430 -10.656   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    7   45                                                       
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   20                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   15   23                                                       
CONECT   21   19   22                                                       
CONECT   22   21   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   34                                                       
CONECT   29   27   35                                                       
CONECT   30   31   37                                                       
CONECT   31   30   42                                                       
CONECT   32   33   43                                                       
CONECT   33   32   34   36                                                  
CONECT   34   28   33   38                                                  
CONECT   35   29   36   39                                                  
CONECT   36   33   35                                                       
CONECT   37    3    4    5   30                                             
CONECT   38   34                                                            
CONECT   39   35                                                            
CONECT   40   44                                                            
CONECT   41   44                                                            
CONECT   42   31   44                                                       
CONECT   43   32   44                                                       
CONECT   44   40   41   42   43                                             
CONECT   45    2   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                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END
Download

3D PDB for HMDB0012090 (SM(d18:0/20:0))

COMPND    HMDB0012090
HETATM    1  C1  UNL     1      16.110   2.161  -1.749  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.448   0.838  -1.574  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.232   0.810  -0.719  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.040   1.555  -1.194  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.177   3.011  -1.437  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.874   3.599  -1.890  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.810   3.414  -0.819  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.222   4.087   0.441  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.251   4.037   1.532  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.858   2.792   2.173  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.205   1.681   1.470  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.911   2.021   0.758  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.898   2.601   1.696  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.604   2.906   0.996  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.947   1.626   0.466  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.667   1.960  -0.217  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.952   0.705  -0.698  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.656  -0.130   0.484  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.861  -1.361   0.172  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.534  -1.108  -0.384  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.202  -0.034  -0.903  1.00  0.00           O  
HETATM   22  N1  UNL     1      -0.450  -2.162  -0.322  1.00  0.00           N  
HETATM   23  C21 UNL     1      -1.759  -1.909  -0.879  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.503  -3.090  -1.322  1.00  0.00           C  
HETATM   25  O2  UNL     1      -2.756  -4.012  -0.310  1.00  0.00           O  
HETATM   26  P1  UNL     1      -3.629  -5.302  -0.971  1.00  0.00           P  
HETATM   27  O3  UNL     1      -5.087  -5.232  -0.504  1.00  0.00           O  
HETATM   28  O4  UNL     1      -3.625  -5.195  -2.667  1.00  0.00           O1-
HETATM   29  O5  UNL     1      -2.919  -6.757  -0.539  1.00  0.00           O  
HETATM   30  C23 UNL     1      -3.818  -7.581   0.169  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.095  -8.860   0.486  1.00  0.00           C  
HETATM   32  N2  UNL     1      -3.861  -9.822   1.208  1.00  0.00           N1+
HETATM   33  C25 UNL     1      -5.254  -9.394   1.365  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.349  -9.988   2.562  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.840 -11.122   0.545  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.482  -0.989   0.088  1.00  0.00           C  
HETATM   37  O6  UNL     1      -2.564  -1.639   1.341  1.00  0.00           O  
HETATM   38  C29 UNL     1      -3.899  -0.681  -0.302  1.00  0.00           C  
HETATM   39  C30 UNL     1      -4.418   0.285   0.752  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.863   0.694   0.506  1.00  0.00           C  
HETATM   41  C32 UNL     1      -6.809  -0.426   0.597  1.00  0.00           C  
HETATM   42  C33 UNL     1      -8.249  -0.152   0.379  1.00  0.00           C  
HETATM   43  C34 UNL     1      -8.713   0.261  -0.953  1.00  0.00           C  
HETATM   44  C35 UNL     1      -8.250   1.459  -1.621  1.00  0.00           C  
HETATM   45  C36 UNL     1      -8.308   2.804  -1.049  1.00  0.00           C  
HETATM   46  C37 UNL     1      -9.612   3.429  -0.680  1.00  0.00           C  
HETATM   47  C38 UNL     1     -10.367   2.773   0.397  1.00  0.00           C  
HETATM   48  C39 UNL     1     -11.710   3.274   0.770  1.00  0.00           C  
HETATM   49  C40 UNL     1     -11.886   4.654   1.210  1.00  0.00           C  
HETATM   50  C41 UNL     1     -11.688   5.740   0.235  1.00  0.00           C  
HETATM   51  C42 UNL     1     -12.683   5.533  -0.917  1.00  0.00           C  
HETATM   52  C43 UNL     1     -12.413   6.693  -1.879  1.00  0.00           C  
HETATM   53  H1  UNL     1      15.801   2.894  -0.967  1.00  0.00           H  
HETATM   54  H2  UNL     1      16.087   2.547  -2.776  1.00  0.00           H  
HETATM   55  H3  UNL     1      17.213   1.999  -1.538  1.00  0.00           H  
HETATM   56  H4  UNL     1      16.173   0.108  -1.132  1.00  0.00           H  
HETATM   57  H5  UNL     1      15.171   0.462  -2.607  1.00  0.00           H  
HETATM   58  H6  UNL     1      14.505   1.135   0.321  1.00  0.00           H  
HETATM   59  H7  UNL     1      13.958  -0.274  -0.587  1.00  0.00           H  
HETATM   60  H8  UNL     1      12.590   1.030  -2.090  1.00  0.00           H  
HETATM   61  H9  UNL     1      12.242   1.431  -0.397  1.00  0.00           H  
HETATM   62  H10 UNL     1      13.559   3.610  -0.595  1.00  0.00           H  
HETATM   63  H11 UNL     1      13.917   3.204  -2.279  1.00  0.00           H  
HETATM   64  H12 UNL     1      11.495   3.016  -2.782  1.00  0.00           H  
HETATM   65  H13 UNL     1      11.996   4.672  -2.168  1.00  0.00           H  
HETATM   66  H14 UNL     1      10.557   2.370  -0.755  1.00  0.00           H  
HETATM   67  H15 UNL     1       9.860   3.937  -1.176  1.00  0.00           H  
HETATM   68  H16 UNL     1      11.462   5.163   0.205  1.00  0.00           H  
HETATM   69  H17 UNL     1      12.202   3.640   0.812  1.00  0.00           H  
HETATM   70  H18 UNL     1       9.332   4.629   1.161  1.00  0.00           H  
HETATM   71  H19 UNL     1      10.634   4.734   2.360  1.00  0.00           H  
HETATM   72  H20 UNL     1      10.819   2.325   2.631  1.00  0.00           H  
HETATM   73  H21 UNL     1       9.290   3.016   3.148  1.00  0.00           H  
HETATM   74  H22 UNL     1       9.831   1.067   0.827  1.00  0.00           H  
HETATM   75  H23 UNL     1       8.825   0.977   2.328  1.00  0.00           H  
HETATM   76  H24 UNL     1       7.518   1.057   0.378  1.00  0.00           H  
HETATM   77  H25 UNL     1       8.074   2.679  -0.121  1.00  0.00           H  
HETATM   78  H26 UNL     1       7.268   3.507   2.222  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.650   1.879   2.520  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.856   3.343   1.686  1.00  0.00           H  
HETATM   81  H29 UNL     1       5.741   3.590   0.129  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.841   0.981   1.364  1.00  0.00           H  
HETATM   83  H31 UNL     1       5.603   1.094  -0.256  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.850   2.677  -1.048  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.958   2.481   0.465  1.00  0.00           H  
HETATM   86  H34 UNL     1       3.723   0.199  -1.370  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.117   0.934  -1.347  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.664  -0.521   0.860  1.00  0.00           H  
HETATM   89  H37 UNL     1       2.198   0.454   1.322  1.00  0.00           H  
HETATM   90  H38 UNL     1       2.496  -1.988  -0.530  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.769  -2.018   1.090  1.00  0.00           H  
HETATM   92  H40 UNL     1      -0.253  -3.085   0.103  1.00  0.00           H  
HETATM   93  H41 UNL     1      -1.551  -1.221  -1.769  1.00  0.00           H  
HETATM   94  H42 UNL     1      -3.533  -2.767  -1.665  1.00  0.00           H  
HETATM   95  H43 UNL     1      -2.033  -3.661  -2.149  1.00  0.00           H  
HETATM   96  H44 UNL     1      -4.698  -7.710  -0.484  1.00  0.00           H  
HETATM   97  H45 UNL     1      -4.060  -7.007   1.102  1.00  0.00           H  
HETATM   98  H46 UNL     1      -2.775  -9.316  -0.490  1.00  0.00           H  
HETATM   99  H47 UNL     1      -2.191  -8.575   1.080  1.00  0.00           H  
HETATM  100  H48 UNL     1      -5.681  -9.283   0.366  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.219  -8.445   1.938  1.00  0.00           H  
HETATM  102  H50 UNL     1      -5.794 -10.188   1.957  1.00  0.00           H  
HETATM  103  H51 UNL     1      -2.261  -9.849   2.523  1.00  0.00           H  
HETATM  104  H52 UNL     1      -3.777  -9.208   3.221  1.00  0.00           H  
HETATM  105  H53 UNL     1      -3.591 -10.999   2.961  1.00  0.00           H  
HETATM  106  H54 UNL     1      -4.259 -11.013  -0.477  1.00  0.00           H  
HETATM  107  H55 UNL     1      -2.823 -11.496   0.578  1.00  0.00           H  
HETATM  108  H56 UNL     1      -4.544 -11.780   1.107  1.00  0.00           H  
HETATM  109  H57 UNL     1      -1.939  -0.047   0.256  1.00  0.00           H  
HETATM  110  H58 UNL     1      -3.298  -2.315   1.232  1.00  0.00           H  
HETATM  111  H59 UNL     1      -3.885  -0.103  -1.258  1.00  0.00           H  
HETATM  112  H60 UNL     1      -4.535  -1.561  -0.350  1.00  0.00           H  
HETATM  113  H61 UNL     1      -3.838   1.232   0.772  1.00  0.00           H  
HETATM  114  H62 UNL     1      -4.352  -0.123   1.775  1.00  0.00           H  
HETATM  115  H63 UNL     1      -5.887   1.280  -0.396  1.00  0.00           H  
HETATM  116  H64 UNL     1      -6.114   1.422   1.345  1.00  0.00           H  
HETATM  117  H65 UNL     1      -6.740  -0.967   1.589  1.00  0.00           H  
HETATM  118  H66 UNL     1      -6.517  -1.175  -0.211  1.00  0.00           H  
HETATM  119  H67 UNL     1      -8.622   0.585   1.180  1.00  0.00           H  
HETATM  120  H68 UNL     1      -8.829  -1.095   0.715  1.00  0.00           H  
HETATM  121  H69 UNL     1      -8.335  -0.624  -1.673  1.00  0.00           H  
HETATM  122  H70 UNL     1      -9.817   0.022  -1.035  1.00  0.00           H  
HETATM  123  H71 UNL     1      -7.228   1.295  -2.096  1.00  0.00           H  
HETATM  124  H72 UNL     1      -8.862   1.502  -2.656  1.00  0.00           H  
HETATM  125  H73 UNL     1      -7.733   3.488  -1.749  1.00  0.00           H  
HETATM  126  H74 UNL     1      -7.662   2.839  -0.114  1.00  0.00           H  
HETATM  127  H75 UNL     1     -10.215   3.706  -1.567  1.00  0.00           H  
HETATM  128  H76 UNL     1      -9.273   4.450  -0.265  1.00  0.00           H  
HETATM  129  H77 UNL     1      -9.717   2.772   1.333  1.00  0.00           H  
HETATM  130  H78 UNL     1     -10.511   1.661   0.212  1.00  0.00           H  
HETATM  131  H79 UNL     1     -12.171   2.569   1.549  1.00  0.00           H  
HETATM  132  H80 UNL     1     -12.376   3.048  -0.123  1.00  0.00           H  
HETATM  133  H81 UNL     1     -12.903   4.756   1.708  1.00  0.00           H  
HETATM  134  H82 UNL     1     -11.179   4.877   2.097  1.00  0.00           H  
HETATM  135  H83 UNL     1     -10.721   5.935  -0.175  1.00  0.00           H  
HETATM  136  H84 UNL     1     -11.989   6.750   0.730  1.00  0.00           H  
HETATM  137  H85 UNL     1     -12.418   4.606  -1.411  1.00  0.00           H  
HETATM  138  H86 UNL     1     -13.729   5.585  -0.568  1.00  0.00           H  
HETATM  139  H87 UNL     1     -11.318   6.660  -2.075  1.00  0.00           H  
HETATM  140  H88 UNL     1     -12.925   6.449  -2.830  1.00  0.00           H  
HETATM  141  H89 UNL     1     -12.764   7.633  -1.451  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   21   22
CONECT   22   23   92
CONECT   23   24   36   93
CONECT   24   25   94   95
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33   34   35
CONECT   33  100  101  102
CONECT   34  103  104  105
CONECT   35  106  107  108
CONECT   36   37   38  109
CONECT   37  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45  123  124
CONECT   45   46  125  126
CONECT   46   47  127  128
CONECT   47   48  129  130
CONECT   48   49  131  132
CONECT   49   50  133  134
CONECT   50   51  135  136
CONECT   51   52  137  138
CONECT   52  139  140  141
END
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SMILES for HMDB0012090 (SM(d18:0/20:0))

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
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INCHI for HMDB0012090 (SM(d18:0/20:0))

InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SphingomyelinMetBuilder
N-(Eicosanoyl)-1-phosphocholine-sphinganineMetBuilder
Sphingomyelin(D18:0/20:0)MetBuilder
N-(Eicosanoyl)-1-phosphocholine-dihydrosphingosineMetBuilder
N-(Eicosanoyl)-1-phosphocholine-D-erythro-sphinganineMetBuilder
N-(Eicosanoyl)-sphinganine-1-phosphocholineHMDB
Sphingomyelin (D18:0/20:0)HMDB
Chemical FormulaC43H89N2O6P
Average Molecular Weight761.1503
Monoisotopic Molecular Weight760.645825102
IUPAC Name(2-{[(2S,3R)-3-hydroxy-2-icosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium
Traditional NameC20DH sphingomyelin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h41-42,46H,6-40H2,1-5H3,(H-,44,47,48,49)/t41-,42+/m0/s1
InChI KeyUGRZESKDAPEULH-ACEXITHZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSphingolipids
Sub ClassPhosphosphingolipids
Direct ParentPhosphosphingolipids
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
  • Phosphocholine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty amide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic zwitterion
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Water Solubility2.6e-05 g/LALOGPS
logP5.74ALOGPS
logP10.05ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.025ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity231.38 m³·mol⁻¹ChemAxon
Polarizability98.38 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
DeepCCS[M+H]+286.08430932474
DeepCCS[M-H]-284.25930932474
DeepCCS[M-2H]-317.50230932474
DeepCCS[M+Na]+291.6930932474
AllCCS[M+H]+296.832859911
AllCCS[M+H-H2O]+296.632859911
AllCCS[M+NH4]+296.932859911
AllCCS[M+Na]+297.032859911
AllCCS[M-H]-291.832859911
AllCCS[M+Na-2H]-294.832859911
AllCCS[M+HCOO]-298.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SM(d18:0/20:0)CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC4788.7Standard polar33892256
SM(d18:0/20:0)CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC4183.1Standard non polar33892256
SM(d18:0/20:0)CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC5354.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/20:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/20:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/20:0) GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - SM(d18:0/20:0) GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Positive-QTOFsplash10-03gu-6030190400-f88a73833d3a8d0b9b902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Positive-QTOFsplash10-03gj-2070191000-40293b760bf93bb7a2532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Positive-QTOFsplash10-00m0-6091012000-d3872cc315458c061b362017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Negative-QTOFsplash10-0a4i-0000003900-3a6f795ad70f1c0905d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Negative-QTOFsplash10-0a6r-2043149400-7b799eaf911d98e2ffd92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Negative-QTOFsplash10-03fr-9146020000-d7b54f05b570c698217a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Positive-QTOFsplash10-014i-0000010900-b33f7610015ae96187ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Positive-QTOFsplash10-0160-0000070900-9340c79051a51cb119292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Positive-QTOFsplash10-001i-0000090200-d5882f18c24cf1a1c0ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Negative-QTOFsplash10-0a4i-0000000900-fcf077852b7fd81610f82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Negative-QTOFsplash10-0a4i-0000001900-a7c020b24c93e7dd17f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Negative-QTOFsplash10-004i-9000001000-078360a13909fd15cefd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Positive-QTOFsplash10-03e9-0600000900-76d7a21e98ba8fd60a942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Positive-QTOFsplash10-03e9-0600000900-76d7a21e98ba8fd60a942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Positive-QTOFsplash10-001i-0900000300-4421ae48048758d5fb7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 10V, Positive-QTOFsplash10-001i-0000001900-9200216f7ce32a23fde72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 20V, Positive-QTOFsplash10-0uf0-0000007900-889748ca8c9a43f3b5842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - SM(d18:0/20:0) 40V, Positive-QTOFsplash10-0udi-0000039300-44cc3ff76c6b6bcd99652021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.78 +/- 0.03 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028757
KNApSAcK IDNot Available
Chemspider ID24846879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44260131
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  7. Hannun YA: The sphingomyelin cycle and the second messenger function of ceramide. J Biol Chem. 1994 Feb 4;269(5):3125-8. [PubMed:8106344 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:
GBGT1
Uniprot ID:
Q8N5D6
Molecular weight:
40126.9
Enzyme Details
2. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
3. Sphingomyelin phosphodiesterase
General function:
Involved in hydrolase activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activities toward 1,2-diacylglycerolphosphocholine and 1,2-diacylglycerolphosphoglycerol. Isoform 2 and isoform 3 have lost catalytic activity.
Gene Name:
SMPD1
Uniprot ID:
P17405
Molecular weight:
69935.53
Enzyme Details
4. Galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase 1
General function:
Involved in galactosylgalactosylxylosylprotein 3-beta-glucuronosyltransferase activity
Specific function:
Involved in the biosynthesis of L2/HNK-1 carbohydrate epitope on glycoproteins. Can also play a role in glycosaminoglycan biosynthesis. Substrates include asialo-orosomucoid (ASOR), asialo-fetuin, and asialo-neural cell adhesion molecule. Requires sphingomyelin for activity: stearoyl-sphingomyelin was the most effective, followed by palmitoyl-sphingomyelin and lignoceroyl-sphingomyelin. Activity was demonstrated only for sphingomyelin with a saturated fatty acid and not for that with an unsaturated fatty acid, regardless of the length of the acyl group (By similarity).
Gene Name:
B3GAT1
Uniprot ID:
Q9P2W7
Molecular weight:
38255.675
Enzyme Details
5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065
Enzyme Details
7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGH
Uniprot ID:
Q14442
Molecular weight:
21080.415
Enzyme Details
8. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGP
Uniprot ID:
P57054
Molecular weight:
18089.055
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGC
Uniprot ID:
Q92535
Molecular weight:
33582.18
Enzyme Details
10. Ectonucleotide pyrophosphatase/phosphodiesterase family member 7
General function:
Involved in catalytic activity
Specific function:
Converts sphingomyelin to ceramide. Also has phospholipase C activity toward palmitoyl lyso-phosphocholine. Does not appear to have nucleotide pyrophosphatase activity.
Gene Name:
ENPP7
Uniprot ID:
Q6UWV6
Molecular weight:
51493.415

Only showing the first 10 proteins. There are 50 proteins in total.

Show all enzymes and transporters