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CHEBI:202701 - Habetaallidin A

ChEBI IDCHEBI:202701
ChEBI NameHabetaallidin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H99N11O24
Net Charge0
Average Mass1382.527
Monoisotopic Mass1381.68644
SMILESC/C=C1\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCC)C(C)O)C(C)OC(=O)C(CCC(N)=O)NC(=O)C(C(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C(=O)CNC(=O)C(CCC(N)=O)NC1=O
InChIInChI=1S/C62H99N11O24/c1-8-10-11-12-13-14-15-16-17-18-40(78)49(82)60(93)71-46(31(4)76)57(90)72-47-32(5)95-61(94)38(24-26-43(64)80)68-59(92)48(33(6)96-62-52(85)51(84)50(83)41(29-74)97-62)73(7)44(81)28-65-53(86)37(23-25-42(63)79)67-54(87)36(9-2)66-55(88)39(27-34-19-21-35(77)22-20-34)69-56(89)45(30(3)75)70-58(47)91/h9,19-22,30-33,37-41,45-52,62,74-78,82-85H,8,10-18,23-29H2,1-7H3,(H2,63,79)(H2,64,80)(H,65,86)(H,66,88)(H,67,87)(H,68,92)(H,69,89)(H,70,91)(H,71,93)(H,72,90)/b36-9-/t30?,31?,32?,33?,37?,38?,39-,40?,41-,45?,46?,47?,48?,49?,50-,51+,52+,62-/m1/s1
InChIKeyTZKSEIAJQMPEJX-AQUOXTFPSA-N
Species of MetaboliteComponentSourceComments
Hassalia (ncbitaxon:482629) - PubMed (15921412)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Habetaallidin A (CHEBI:202701) is a cyclodepsipeptide (CHEBI:35213)
Habetaallidin A (CHEBI:202701) is a glycoside (CHEBI:24400)
IUPAC Name 
N-[1-[[(15Z,18R)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,3-dihydroxytetradecanamide
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