Structure Database (LMSD)

Common Name
cis-vaccenoyl CoA
Systematic Name
R-(11Z-octadecenoyl) CoA
Synonyms
LM ID
LMFA07050003
Status
Active
Exact Mass
Calculate m/z
1031.360534
Formula
C39H68N7O17P3S
Abbrev
CoA 18:1
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acyl CoAs [FA0705]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
HEJOXXLSCAQQGQ-SAIINBSPSA-N
InChi (Click to copy)
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34+,38-/m1/s1
SMILES (Click to copy)
O=C(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)CCCCCCCCC/C=C\CCCCCC

References

Other Databases

HMDB ID
HMDB06521
CHEBI ID
75354
PubChem CID
71668356
SwissLipids ID
SLM:000000676

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 3
Aromatic Rings 2
Rotatable Bonds 35
Van der Waals Molecular Volume 907.69
Topological Polar Surface Area 365.70
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 24
logP 7.95
Molar Refractivity 250.50

Reactions

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Created at
-
Updated at
25th Apr 2022