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CHEBI:224080 - Clavariopsin I

ChEBI IDCHEBI:224080
ChEBI NameClavariopsin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC60H97N9O14
Net Charge0
Average Mass1168.485
Monoisotopic Mass1167.71550
SMILESCC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C(C)C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
InChIInChI=1S/C60H97N9O14/c1-19-37(11)49-52(73)61-32-45(70)65(14)47(34(5)6)53(74)63-42(30-39-24-26-40(82-18)27-25-39)60(81)83-51(36(9)10)59(80)69-28-22-21-23-43(69)56(77)66(15)48(35(7)8)54(75)62-41(29-33(3)4)55(76)64(13)44(31-46(71)72)57(78)68(17)50(38(12)20-2)58(79)67(49)16/h24-27,33-38,41-44,47-51H,19-23,28-32H2,1-18H3,(H,61,73)(H,62,75)(H,63,74)(H,71,72)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-,51+/m0/s1
InChIKeyMHMIETPGIXSGTI-WDOHEIGZSA-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 I (CHEBI:224080) 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]-10,16,19,22,28-pentamethyl-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,27-tri(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
128440954ChemSpider