Structure Database (LMSD)

Common Name
(2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA
Systematic Name
5'-O-[({[4-({3-[(2-{[(2Z)-4-carboxy-2-sulfanylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Synonyms
  • (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-coenzyme A
LM ID
LMFA07050112
Status
Active
Exact Mass
Calculate m/z
911.103336
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
YQHFBNOCNNLEAS-KIRRANMPSA-N
InChi (Click to copy)
InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-13,18-20,24,37-38,56H,4-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b14-3-/t13-,18-,19-,20+,24-/m1/s1
SMILES (Click to copy)
S(CCNC(=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)C(/C(=C/CC(=O)O)/S)=O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 3
Aromatic Rings 2
Rotatable Bonds 23
Van der Waals Molecular Volume 716.24
Topological Polar Surface Area 403.00
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 26
logP 2.20
Molar Refractivity 200.37

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Created at
-
Updated at
19th Aug 2021