CHEBI:222581 - Varlaxin 1046A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Varlaxin 1046A
ChEBI ID CHEBI:222581
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H66N6O18S
Net Charge 0
Average Mass 1047.140
Monoisotopic Mass 1046.41543
InChI InChI=1S/C48H66N6O18S/c1-4-26(2)40(52-45(62)37(67-3)25-69-73(64,65)66)46(63)54-34-22-33(14-9-30(34)21-35(54)44(61)51-17-15-29-16-18-53(23-29)48(49)50)70-47-43(72-39(58)20-28-7-12-32(56)13-8-28)42(60)41(59)36(71-47)24-68-38(57)19-27-5-10-31(55)11-6-27/h5-8,10-13,16,26,30,33-37,40-43,47,55-56,59-60H,4,9,14-15,17-25H2,1-3H3,(H3,49,50)(H,51,61)(H,52,62)(H,64,65,66)/t26-,30+,33-,34+,35+,36-,37?,40-,41-,42+,43-,47+/m1/s1
InChIKey XLWUTXGZKRJUAX-YSJAFXDJSA-N
SMILES S(=O)(=O)(OCC(OC)C(=O)N[C@@H](C(=O)N1[C@@H]2[C@@H](CC[C@H](C2)O[C@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OC(=O)CC4=CC=C(O)C=C4)O)COC(=O)CC5=CC=C(O)C=C5)C[C@H]1C(=O)NCCC6=CCN(C6)C(=N)N)[C@@H](CC)C)O
Metabolite of Species Details
Nostocspecies UHCC 0870 (NCBI:txid2914041) 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 Varlaxin 1046A (CHEBI:222581) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-1-[(2R,3R)-2-[(2-methoxy-3-sulooxypropanoyl)amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate