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S-choloyl-4'-phosphopantetheine

Properties

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Occurences in reactions

MNX_ID

MNXM163338

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	1

formula

C₃₅H₅₉N₂O₁₁PS

charge

-2

mass

746.35882

reference

chebi:132020

InChIKey

UPYNKWYJRGJDLW-PVNVRVFMSA-L

InChI

InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-2/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1

SMILES

C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132020 chebi:132020	S-choloyl-4'-phosphopantetheine (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]sulfanyl}ethyl)amino]propyl}amino)butyl phosphate S-choloyl-4'-phosphopantetheine(2-)
CHEBI:132321 chebi:132321	S-choloyl-4'-phosphopantetheine S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholane-24-thioate choloyl-4'-phosphopantetheine