Structure Database (LMSD)

Common Name
LacCer(d18:1/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB11
Formula
C48H89NO13
Exact Mass
Calculate m/z
887.633394
Sum Composition
Hex2Cer 36:2;O2
Abbrev Chains
LacCer 18:1;O2/18:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
YVBUQOZKCCPFCZ-HSVHIEHGSA-N
InChi (Click to copy)
InChI=1S/C48H89NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h17-18,29,31,36-39,41-48,50-52,54-58H,3-16,19-28,30,32-35H2,1-2H3,(H,49,53)/b18-17-,31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
131557
PubChem CID
53480999
SwissLipids ID
SLM:000395332

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 2
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 931.59
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 10.06
Molar Refractivity 247.57

Admin

Created at
-
Updated at
27th Jul 2021