Structure Database (LMSD)

Common Name
sulfoacetyl-CoA
Systematic Name
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(sulfoacetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
Synonyms
  • sulfoacetyl-coenzyme-A
LM ID
LMFA07050371
Formula
C23H38N7O20P3S2
Exact Mass
Calculate m/z
889.082601
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
LFBBBBRKKCUFRH-GRFIIANRSA-N
InChi (Click to copy)
InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/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(CS(=O)(=O)O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2

Other Databases

CHEBI ID
61992
PubChem CID
49859643

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 3
Aromatic Rings 2
Rotatable Bonds 22
Van der Waals Molecular Volume 678.41
Topological Polar Surface Area 420.07
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 24
logP 2.34
Molar Refractivity 187.86

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Created at
-
Updated at
25th Apr 2022