Structure database (LMSD)

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LM IDLMFA07050162
Common Name(S)-carnitinyl-CoA βine
Systematic Name3S-hydroxy-5-trimethylammonio-pentanoyl-CoA
Synonyms(S)-carnitinyl-CoA inner salt;D-carnitinyl-CoA βine;D-carnitinyl-CoA inner
salt
Exact Mass
910.2098 (neutral)    Calculate m/z:
FormulaC28H49N8O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID52921576
CHEBI ID62194
InChIKeyBBRISSLDTUHWKG-ZORKKWTOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1
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SMILES
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP([O-])(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C[C@H](O)C[N+](C)(C)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
739.82Topological Polar
Surface Area
388.76Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
23
 logP1.14Molar
Refractivity
203.49