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CHEBI:199208 - Grabetaypeptolide B

ChEBI IDCHEBI:199208
ChEBI NameGrabetaypeptolide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H77N9O10S2
Net Charge0
Average Mass1088.408
Monoisotopic Mass1087.52348
SMILESCC(C)C[C@@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)[C@@H](C)C(=O)O[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](Cc2ccccc2)C2=N[C@@H](CS2)C(=O)N[C@H](C)C2=N[C@@H](CS2)C(=O)N1C
InChIInChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39+,40+,41-,42-,43+,44-,45+/m1/s1
InChIKeyNSQZLRCRDQWFOY-RIFKOKSMSA-N
Species of MetaboliteComponentSourceComments
Lyngbya confervoides (ncbitaxon:207921) - PubMed (21047144)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Grabetaypeptolide B (CHEBI:199208) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
Manual XrefsDatabases
27025430ChemSpider