CHEBI:224093 - Clavariopsin E

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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 Clavariopsin E
ChEBI ID CHEBI:224093
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C58H93N9O14
Net Charge 0
Average Mass 1140.431
Monoisotopic Mass 1139.68420
InChI InChI=1S/C58H93N9O14/c1-19-36(12)48-56(77)65(16)45(32(4)5)50(71)59-30-42(68)63(14)46(33(6)7)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)47(34(8)9)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKey YVGDGMUNONEDAP-HPNSOWIOSA-N
SMILES O=C1O[C@@H](C(=O)N2[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(N([C@H](C(NCC(N([C@H](C(N[C@H]1CC3=CC=C(OC)C=C3)=O)C(C)C)C)=O)=O)C(C)C)C)=O)[C@H](CC)C)C)CC(=O)O)C)C(C)C)C(C)C)C)CCCC2)C(C)C
Metabolite of Species Details
Clavariopsis aquatica (NCBI:txid253306) 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 Clavariopsin E (CHEBI:224093) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,24,27-penta(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Manual Xref Database
128438365 ChemSpider
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