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CHEBI:222581 - Varlaxin 1046A

ChEBI IDCHEBI:222581
ChEBI NameVarlaxin 1046A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H66N6O18S
Net Charge0
Average Mass1047.147
Monoisotopic Mass1046.41543
SMILESCC[C@@H](C)[C@@H](NC(=O)C(COS(=O)(=O)O)OC)C(=O)N1[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)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/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
InChIKeyXLWUTXGZKRJUAX-YSJAFXDJSA-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 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