CHEBI:213990 - Sch 52901

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 Sch 52901
ChEBI ID CHEBI:213990
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H30N6O6S4
Net Charge 0
Average Mass 710.860
Monoisotopic Mass 710.11097
InChI InChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21+,26-,27-,28+,29?,30-,31-/m0/s1
InChIKey BNGCIRYZSMUYSN-SEBWMANBSA-N
SMILES S1S[C@@]23N([C@H]4NC=5C=CC=CC5C4([C@@H]2O)[C@@]67C8=C(C=CC=C8)N[C@@H]6N9C(=O)[C@]%10(C)SS[C@@]9([C@H]7O)C(=O)N%10C)C([C@]1(N(C)C3=O)CC)=O
Metabolite of Species Details
Gliocladium (NCBI:txid62887) See: PubMed
ChEBI Ontology
Outgoing Sch 52901 (CHEBI:213990) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,2S,3S,11R,14S)-3-[(1S,2S,3S,11R,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Manual Xref Database
8922695 ChemSpider
View more database links