CHEBI:225321 - Langkocycline B2

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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 B2
ChEBI ID CHEBI:225321
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C59H71NO20
Net Charge 0
Average Mass 1114.204
Monoisotopic Mass 1113.45694
InChI InChI=1S/C59H71NO20/c1-26-36(61)13-16-43(70-26)77-40-21-46(73-29(4)52(40)64)75-38-14-17-44(71-27(38)2)78-41-22-47(74-30(5)53(41)65)76-39-15-18-45(72-28(39)3)80-59-42(63)23-57(6,68)25-58(59,69)20-19-33-51(59)55-49-32(11-12-37(62)50(49)54(33)66)48(56(67)79-55)34-24-60-35-10-8-7-9-31(34)35/h7-12,19-20,24,26-30,36,38-41,43-47,52-53,61-62,64-66,68-69H,13-18,21-23,25H2,1-6H3/t26-,27-,28+,29+,30-,36-,38-,39+,40+,41-,43-,44-,45+,46-,47+,52+,53-,57+,58+,59+/m1/s1
InChIKey PZGQTSAHVDEFSP-AUAXOKSISA-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@H]%10O[C@@H]([C@H](O)CC%10)C)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%11C%12=C(C=CC=C%12)N=C%11
Metabolite of Species Details
Streptomycesspecies Acta 3034 (NCBI:txid1312505) See: PubMed
ChEBI Ontology
Outgoing Langkocycline B2 (CHEBI:225321) is a organic heterotricyclic compound (CHEBI:26979)
Langkocycline B2 (CHEBI:225321) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3S,6R,8R)-6,8,12,14-tetrahydroxy-3-[(2S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-[(2R,5R,6R)-5-[(2R,4S,5S,6S)-5-hydroxy-4-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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
78441226 ChemSpider
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