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CHEBI:222579 - Varlaxin 1022A

ChEBI IDCHEBI:222579
ChEBI NameVarlaxin 1022A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H66N6O18S
Net Charge0
Average Mass1023.125
Monoisotopic Mass1022.41543
SMILESCC[C@@H](C)[C@@H](NC(=O)C(COS(=O)(=O)O)OC)C(=O)N1[C@H](C(=O)NCCCCN=C(N)N)C[C@@H]2CC[C@@H](O[C@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3OC(=O)Cc3ccc(O)cc3)C[C@@H]21
InChIInChI=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
InChIKeySKCVDZKUXKKGHI-ZCNATBBXSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies UHCC 0870 (ncbitaxon:2914041) - PubMed (35293909)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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