CHEBI:49180 - cis-3,4-didehydroadipoyl-CoA semialdehyde

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ChEBI Name cis-3,4-didehydroadipoyl-CoA semialdehyde
ChEBI ID CHEBI:49180
ChEBI ASCII Name cis-3,4-didehydroadipoyl-CoA semialdehyde
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H42N7O18P3S
Net Charge 0
Average Mass 877.64604
Monoisotopic Mass 877.15199
InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1
InChIKey HTYJHFRYROLBDM-YINSCCIPSA-N
SMILES [H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) has functional parent adipoyl-CoA (CHEBI:34528)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is a cis-3-enoyl-CoA (CHEBI:27773)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180) is conjugate acid of cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787)
Incoming cis-3,4-didehydroadipoyl-CoA semialdehyde(4−) (CHEBI:58787) is conjugate base of cis-3,4-didehydroadipoyl-CoA semialdehyde (CHEBI:49180)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(3Z)-6-oxohex-3-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonym Source
3,4-dehydroadipyl-CoA semialdehyde ChEBI
Last Modified
05 February 2018