Structure Database (LMSD)

Common Name
Cer(t18:1(8E)/26:0(2OH[R])(3OH))
Systematic Name
N-(2R,3-dihydroxyhexacosanoyl)-4R-hydroxy-8E-octadecasphingenine
Synonyms
  • N-2,3-dihydroxyhexacosanoyl-4R-hydroxy-8E-sphingaenine
  • (2S, 3S, 4R, 8E)-2N-[(2R, 3)-dihydroxyhexacosanoyl]-1, 3, 4-trihydroxy-8-octadecene
LM ID
LMSP02030027
Status
Active
Exact Mass
Calculate m/z
725.653339
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/26:0;O2


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
ZTGFTBKFOHLSEQ-VBMGVOTOSA-N
InChi (Click to copy)
InChI=1S/C44H87NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h28,30,39-43,46-50H,3-27,29,31-38H2,1-2H3,(H,45,51)/b30-28+/t39-,40+,41?,42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)C(O)CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCC/C=C/CCCCCCCCC

References

Reference
A Novel Ceramide from the Roots of Derris elliptica. Hai-Ying Lu, Jing-Yu Liang. Chinese Journal of Natural Medicines, Volume 9, Issue 2, March 2011, pp. 94-97.
https://www.sciencedirect.com/science/article/pii/S1875536411600447

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Derris elliptica (#56063)
Magnoliopsida (#3398)
A Novel Ceramide from the Roots of Derris elliptica,
Chinese Journal of Natural Medicines, 2011

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 828.22
Topological Polar Surface Area 130.25
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 12.09
Molar Refractivity 218.94

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Created at
-
Updated at
18th Mar 2021