CHEBI:198958 - N05WA963C

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 N05WA963C
ChEBI ID CHEBI:198958
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H42O13
Net Charge 0
Average Mass 694.730
Monoisotopic Mass 694.26254
InChI InChI=1S/C37H42O13/c1-15-23(38)7-9-28(47-15)49-26-8-10-29(48-16(26)2)50-36-17(3)46-27(12-24(36)39)18-5-6-19-30(32(18)41)34(43)21-11-20-22(35(44)31(21)33(19)42)13-37(4,45)14-25(20)40/h5-6,11,15-17,24,26-29,36,39,41,44-45H,7-10,12-14H2,1-4H3/t15?,16?,17?,24?,26?,27?,28?,29?,36?,37-/m0/s1
InChIKey UGSYIDUYORSPIX-OECATOHOSA-N
SMILES O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C4C(=O)C[C@](CC4=C3O)(O)C)C5OC(C(OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C(C5)O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing N05WA963C (CHEBI:198958) is a quinone (CHEBI:36141)
N05WA963C (CHEBI:198958) is a tetracenes (CHEBI:51270)
IUPAC Name
(3S)-3,5,10-trihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-2,4-dihydrotetracene-1,6,11-trione
Manual Xref Database
78445031 ChemSpider
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