CHEBI:210626 - Precarriebowmide

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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 Precarriebowmide
ChEBI ID CHEBI:210626
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H68N6O8S
Net Charge 0
Average Mass 865.140
Monoisotopic Mass 864.48193
InChI InChI=1S/C46H68N6O8S/c1-11-18-34-30(6)46(59)60-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-61-10)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31-,34+,35-,36-,37-,38+,39+/m0/s1
InChIKey KCYRWQKOIZHYNX-ARSHIWEASA-N
SMILES S(CC[C@@H]1NC(=O)[C@H](N(C(=O)[C@H](OC(=O)[C@H]([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC1=O)CC2=CC=CC=C2)=O)C)CC(C)C)=O)C)=O)CCC)C)C(C)C)C)CC3=CC=CC=C3)C
Metabolite of Species Details
Moorena producens (NCBI:txid1155739) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Precarriebowmide (CHEBI:210626) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R,5R,8S,11S,14S,17S,20R,21S)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulanylethyl)-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
Manual Xref Database
30771243 ChemSpider
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