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CHEBI:208464 - Malolactomycin B

ChEBI IDCHEBI:208464
ChEBI NameMalolactomycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H111N3O20
Net Charge0
Average Mass1230.582
Monoisotopic Mass1229.77609
SMILESCN=C(NC)NCCCCC/C=C(\C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O
InChIInChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?
InChIKeyXGOQJIDPITWMBQ-MBYNJCDZSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/s0040-4020(01)81903-7)
ChEBI Ontology
Outgoing Relation(s)
Malolactomycin B (CHEBI:208464) is a macrolide (CHEBI:25106)
IUPAC Name 
3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid