CHEBI:203738 - Habetaallidin B

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ChEBI Name Habetaallidin B
ChEBI ID CHEBI:203738
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C68H109N11O28
Net Charge 0
Average Mass 1528.669
Monoisotopic Mass 1527.74435
InChI InChI=1S/C68H109N11O28/c1-9-11-12-13-14-15-16-17-18-19-42(106-68-56(92)54(90)51(87)35(7)105-68)53(89)65(101)77-48(32(4)82)62(98)78-49-33(5)103-66(102)40(25-27-45(70)85)74-64(100)50(34(6)104-67-57(93)55(91)52(88)43(30-80)107-67)79(8)46(86)29-71-58(94)39(24-26-44(69)84)73-59(95)38(10-2)72-60(96)41(28-36-20-22-37(83)23-21-36)75-61(97)47(31(3)81)76-63(49)99/h10,20-23,31-35,39-43,47-57,67-68,80-83,87-93H,9,11-19,24-30H2,1-8H3,(H2,69,84)(H2,70,85)(H,71,94)(H,72,96)(H,73,95)(H,74,100)(H,75,97)(H,76,99)(H,77,101)(H,78,98)/b38-10-/t31?,32?,33?,34?,35-,39?,40?,41?,42?,43?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56?,57-,67-,68-/m1/s1
InChIKey NXXPOVNJKQHHHA-FWWDQGDVSA-N
SMILES O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(NC(C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O[C@H]3O[C@@H](C(O)C(C3O)O)C)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]4OC(C(O)[C@H]([C@H]4O)O)CO)C)C)CCC(=O)N
Metabolite of Species Details
Hassalia (NCBI:txid482629) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Habetaallidin B (CHEBI:203738) is a cyclodepsipeptide (CHEBI:35213)
Habetaallidin B (CHEBI:203738) is a glycoside (CHEBI:24400)
IUPAC Name
N-[1-[[(15Z)-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,3R,4R)-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-hydroxy-3-[(2R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanamide
Manual Xref Database
78445670 ChemSpider
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