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(3R)-hydroxyhexanoyl-CoA

PropertiesImage
MNX_IDMNXM146686 Image of MNXM146686
referencechebi:74280
formulaC27H42N7O18P3S
global charge-4
mol weight877.653
InChIKeyVAAHKRMGOFIORX-RLVCGTLZSA-J
InChIInChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,16-,20-,21-,22+,26-/m1/s1
SMILESCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,20-,21-,22+,26-/m1/s1 Image of MNXM146686
SMILES (mnx)[CH3:1][CH2:4][CH2:5][C@H:15]([CH2:10][C:18](=[O:37])[S:56][CH2:9][CH2:8][N:29]=[C:17]([CH2:6][CH2:7][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:12][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:11][C@@H:16]1[C@@H:21]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:38])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:50]1)[OH:39])[OH:40])[OH:36])[OH:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74280
chebi:74280
VAAHKRMGOFIORX-RLVCGTLZSA-J 		(3R)-hydroxyhexanoyl-CoA
(R)-3-hydroxyhexanoyl-CoA
(R)-3-hydroxyhexanoyl-CoA(4-)
(R)-3-hydroxyhexanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R)-3-hydroxyhexanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

seed.compound:cpd34549
seedM:cpd34549
VAAHKRMGOFIORX-RLVCGTLZSA-J 		(3R)-3-hydroxyhexanoyl-CoA
(R)-3-hydroxyhexanoyl-CoA

SLM:000485318
slm:000485318
VAAHKRMGOFIORX-RLVCGTLZSA-J 		(3R)-hydroxyhexanoyl-CoA

sabiork.compound:28586
sabiorkM:28586
VAAHKRMGOFIORX-RLVCGTLZSA-N 		(R)-3-Hydroxyhexanoyl-CoA

metacyc.compound:CPD-14915
metacycM:CPD-14915
VAAHKRMGOFIORX-RLVCGTLZSA-J 		(R)-3-hydroxyhexanoyl-CoA
(3R)-3-hydroxyhexanoyl-CoA

CHEBI:74474
chebi:74474
VAAHKRMGOFIORX-RLVCGTLZSA-N 		(R)-3-hydroxyhexanoyl-CoA
(R)-3-hydroxyhexanoyl-coenzyme A

seedM:M_cpd34549 		secondary/obsolete/fantasy identifier