Structure Database (LMSD)

Common Name
(3S)-3-Hydroxyadipyl-CoA
Systematic Name
(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid
Synonyms
LM ID
LMFA07050117
Status
Active
Exact Mass
Calculate m/z
911.157479
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
OTEACGAEDCIMBS-NOTSHUFBSA-N
InChi (Click to copy)
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,20+,21+,22-,26+/m0/s1
SMILES (Click to copy)
C([C@@](C)(C)[C@](C(=O)NCCC(=O)NCCSC(C[C@@H](O)CCC(O)=O)=O)(O)[H])OP(O)(OP(O)(=O)OC[C@@H]1[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](O1)N1C=NC2C(=NC=NC1=2)N)=O

References

Other Databases

KEGG ID
HMDB ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 3
Aromatic Rings 2
Rotatable Bonds 25
Van der Waals Molecular Volume 726.46
Topological Polar Surface Area 423.23
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 1.82
Molar Refractivity 199.05

Reactions

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Created at
-
Updated at
25th Apr 2022