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3-oxo-lesqueroloyl-CoA

Properties

Image

with InChI numbering

Occurences in reactions

MNX_ID

MNXM147800

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₄₁H₆₆N₇O₁₉P₃S

charge

-4

mass

1085.988

reference

seedM:cpd31886

InChIKey

NQXRRZBOZBKGIU-MHAUFEDZSA-J

InChI

InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-28,30,34-36,40,49,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/b14-11-/t28-,30-,34-,35-,36+,40-/m1/s1

SMILES

[CH3:1][CH2:4][CH2:5][CH2:6][CH2:13][CH2:16][C@H:28]([CH2:17]/[CH:14]=[CH:11]\[CH2:9][CH2:7][CH2:8][CH2:10][CH2:12][CH2:15][CH2:18][C:29]([CH2:23][C:32](=[O:52])[S:71][CH2:22][CH2:21][N:43]=[C:31]([CH2:19][CH2:20][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:25][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:24][C@@H:30]1[C@@H:35]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:34]([OH:53])[C@H:40]([n:48]2[cH:27][n:47][c:33]3[c:37]([NH2:42])[n:45][cH:26][n:46][c:38]32)[O:65]1)[OH:54])[OH:55])[OH:51])=[O:50])[OH:49]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-15368 metacycM:CPD-15368 seed.compound:cpd31886 seedM:cpd31886	3-oxo-lesqueroloyl-CoA
seedM:M_cpd31886	secondary/obsolete/fantasy identifier