Structure Database (LMSD)

Common Name
3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(carboxymethyl)-3-hydroxy-7-methyloct-6-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
LM ID
LMFA07050207
Status
Active
Exact Mass
Calculate m/z
979.220079
Formula
Abbrev


Download as...
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)
ATTJZXQHBIJXLV-AWVQIHIZSA-N
InChi (Click to copy)
InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1
SMILES (Click to copy)
[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(CC(CC/C=C(\C)/C)(O)CC(O)=O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 3
Aromatic Rings 2
Rotatable Bonds 27
Van der Waals Molecular Volume 810.32
Topological Polar Surface Area 423.23
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 24
logP 3.54
Molar Refractivity 222.04

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Created at
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Updated at
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