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CHEBI:224085 - Clavariopsin C

ChEBI IDCHEBI:224085
ChEBI NameClavariopsin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC58H93N9O14
Net Charge0
Average Mass1140.431
Monoisotopic Mass1139.68420
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O
InChIInChI=1S/C58H93N9O14/c1-18-35(11)45-50(71)59-30-42(68)64(14)46(32(5)6)51(72)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)54(75)65(15)47(33(7)8)52(73)61-44(31(3)4)56(77)63(13)41(29-43(69)70)55(76)66(16)48(36(12)19-2)53(74)62-45/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,69,70)/t35-,36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1
InChIKeyONVRPXLSGWVKAY-RKXBODORSA-N
Species of MetaboliteComponentSourceComments
Clavariopsis aquatica (ncbitaxon:253306) - PubMed (31244144)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Clavariopsin C (CHEBI:224085) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Manual XrefsDatabases
128435443ChemSpider