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CHEBI:210287 - GE-3

ChEBI IDCHEBI:210287
ChEBI NameGE-3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H80N8O14
Net Charge0
Average Mass1005.221
Monoisotopic Mass1004.57940
SMILESC/C=C(\C)C(=O)[C@@H](C)/C=C(\C)[C@H]1O[C@@](O)(C(C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N3NCCC[C@H]3C(=O)N[C@H]([C@H](C)O)C(=O)O[C@H]2C(C)C)CC[C@@H]1C
InChIInChI=1S/C49H80N8O14/c1-14-27(6)38(59)29(8)24-30(9)40-28(7)19-20-49(68,71-40)48(12,67)47(66)53-37-39(26(4)5)70-46(65)36(32(11)58)52-41(60)33-17-15-21-50-55(33)43(62)35(23-25(2)3)54(13)42(61)31(10)57(69)44(63)34-18-16-22-51-56(34)45(37)64/h14,24-26,28-29,31-37,39-40,50-51,58,67-69H,15-23H2,1-13H3,(H,52,60)(H,53,66)/b27-14+,30-24+/t28-,29-,31-,32-,33-,34+,35+,36+,37-,39-,40-,48?,49+/m0/s1
InChIKeyZCOGOLWVGFYHME-SYXSLRGBSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (9315078)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
GE-3 (CHEBI:210287) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(2R,5S,6S)-6-[(2E,4S,6E)-4,6-dimethyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[(3R,6S,9R,16S,17S,20R,23S)-7-hydroxy-20-[(1S)-1-hydroxyethyl]-4,6-dimethyl-3-(2-methylpropyl)-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]propanamide
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78437954ChemSpider