CHEBI:222579 - Varlaxin 1022A

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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 1022A
ChEBI ID CHEBI:222579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C46H66N6O18S
Net Charge 0
Average Mass 1023.120
Monoisotopic Mass 1022.41543
InChI InChI=1S/C46H66N6O18S/c1-4-25(2)38(51-43(60)35(65-3)24-67-71(62,63)64)44(61)52-32-22-31(16-11-28(32)21-33(52)42(59)49-17-5-6-18-50-46(47)48)68-45-41(70-37(56)20-27-9-14-30(54)15-10-27)40(58)39(57)34(69-45)23-66-36(55)19-26-7-12-29(53)13-8-26/h7-10,12-15,25,28,31-35,38-41,45,53-54,57-58H,4-6,11,16-24H2,1-3H3,(H,49,59)(H,51,60)(H4,47,48,50)(H,62,63,64)/t25-,28+,31-,32+,33+,34-,35?,38-,39-,40+,41-,45+/m1/s1
InChIKey SKCVDZKUXKKGHI-ZCNATBBXSA-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)NCCCCN=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 1022A (CHEBI:222579) is a dipeptide (CHEBI:46761)
IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-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