CHEBI:221532 - Langkocycline B1

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Langkocycline B1
ChEBI ID CHEBI:221532
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H61NO18
Net Charge 0
Average Mass 1000.060
Monoisotopic Mass 999.38886
InChI InChI=1S/C53H61NO18/c1-23-34(68-40-18-33(56)46(58)25(3)66-40)12-14-38(64-23)70-36-19-41(67-26(4)47(36)59)69-35-13-15-39(65-24(35)2)72-53-37(57)20-51(5,62)22-52(53,63)17-16-29-45(53)49-43-28(10-11-32(55)44(43)48(29)60)42(50(61)71-49)30-21-54-31-9-7-6-8-27(30)31/h6-11,16-17,21,23-26,33-36,38-41,46-47,55-56,58-60,62-63H,12-15,18-20,22H2,1-5H3/t23-,24+,25+,26-,33+,34-,35+,36-,38-,39+,40-,41+,46+,47-,51+,52+,53+/m1/s1
InChIKey ZVJOQUQNKVBWSE-OVBJUMGYSA-N
SMILES O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%10C%11=C(C=CC=C%11)N=C%10
Metabolite of Species Details
Streptomycesspecies Acta 3034 (NCBI:txid1312505) See: PubMed
ChEBI Ontology
Outgoing Langkocycline B1 (CHEBI:221532) is a organic heterotricyclic compound (CHEBI:26979)
Langkocycline B1 (CHEBI:221532) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3S,6R,8R)-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-4-[(2R,5R,6R)-5-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6,8,12,14-tetrahydroxy-18-indol-3-ylidene-6-methyl-20-oxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1,9,11,13,15,17(21)-hexaene-4,19-dione
Manual Xref Database
78441394 ChemSpider
View more database links