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CHEBI:218935 - Totopensamide C

ChEBI IDCHEBI:218935
ChEBI NameTotopensamide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H84ClN7O22S
Net Charge0
Average Mass1226.791
Monoisotopic Mass1225.50787
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](c2cc(OS(=O)(=O)O)c(C)c(O)c2Cl)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(=O)C(C)CC(C)CC(C)C(O)C(C)C(OC2O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]2O)C(C)O)[C@@H](C)O)[C@@H](C)NC(=O)CNC1=O
InChIInChI=1S/C52H84ClN7O22S/c1-13-21(3)37-48(72)54-18-35(66)55-26(8)38(49(73)60-40(51(75)58-37)30-16-32(82-83(76,77)78)24(6)42(68)36(30)53)59-47(71)27(9)56-50(74)39(28(10)62)57-34(65)17-31(64)22(4)14-20(2)15-23(5)41(67)25(7)45(29(11)63)81-52-44(70)43(69)46(79-12)33(19-61)80-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,67-70H,13-15,17-19H2,1-12H3,(H,54,72)(H,55,66)(H,56,74)(H,57,65)(H,58,75)(H,59,71)(H,60,73)(H,76,77,78)/t20?,21-,22?,23?,25?,26+,27-,28+,29?,33+,37-,38+,39+,40+,41?,43+,44+,45?,46+,52?/m0/s1
InChIKeySLDMXMFVHHHMOO-WMEDMEPBSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (29019409)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Totopensamide C (CHEBI:218935) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
[5-[(2R,5S,11R,12R)-5-[(2S)-butan-2-yl]-12-[[(2S)-2-[[(2R,3R)-2-[[11-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]-4-chloro-3-hydroxy-2-methylphenyl] hydrogen sulate