EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224507 - Stechlisin C3

ChEBI IDCHEBI:224507
ChEBI NameStechlisin C3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC66H114N12O20
Net Charge0
Average Mass1395.702
Monoisotopic Mass1394.82723
SMILESCCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C
InChIInChI=1S/C66H114N12O20/c1-15-16-17-18-19-20-40(80)30-51(82)68-43(25-33(2)3)57(88)74-48(31-53(85)86)62(93)78-55-39(14)98-66(97)42(22-24-52(83)84)70-64(95)54(38(12)13)77-61(92)47(29-37(10)11)71-56(87)41(21-23-50(67)81)69-58(89)44(26-34(4)5)73-63(94)49(32-79)76-60(91)45(27-35(6)7)72-59(90)46(28-36(8)9)75-65(55)96/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,89)(H,70,95)(H,71,87)(H,72,90)(H,73,94)(H,74,88)(H,75,96)(H,76,91)(H,77,92)(H,78,93)(H,83,84)(H,85,86)/t39-,40+,41-,42+,43-,44+,45-,46-,47+,48-,49-,54+,55-/m1/s1
InChIKeyPECYDWCMECOEMQ-FHIPJIAQSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (32822175)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Stechlisin C3 (CHEBI:224507) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-9,15,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2R)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid