CHEBI:200195 - Stereocalpin A

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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 Stereocalpin A
ChEBI ID CHEBI:200195
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H36N2O5
Net Charge 0
Average Mass 492.616
Monoisotopic Mass 492.26242
InChI InChI=1S/C29H36N2O5/c1-5-12-25-19(2)26(32)20(3)27(33)30-23(17-21-13-8-6-9-14-21)28(34)31(4)24(29(35)36-25)18-22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,5,12,17-18H2,1-4H3,(H,30,33)/t19-,20+,23-,24-,25-/m0/s1
InChIKey PKKZNSZCFXCHRE-TYCVKICSSA-N
SMILES O=C1O[C@H]([C@@H](C(=O)[C@H](C(=O)N[C@H](C(N([C@H]1CC2=CC=CC=C2)C)=O)CC3=CC=CC=C3)C)C)CCC
Metabolite of Species Details
Stereocaulon alpinum (NCBI:txid350623) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Stereocalpin A (CHEBI:200195) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6S,9R,11S,12S)-3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone
Manual Xref Database
28284794 ChemSpider
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