Showing entry for Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate)

PhytoHub ID

PHUB000913

Name

Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate)

Synonyms

Not Available

CAS Number

Not Available

Average Mass

655.76

Monoisotopic Mass

655.277480455

Chemical Formula

C₃₀H₄₅N₃O₁₁S

IUPAC Name

2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[(1S,12S,17R)-6,10,17-trihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-5(9)-en-7-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

InChI Key

CWHSNVYWYFOEQJ-XOOUWMDMSA-N

InChI Identifier

InChI=1S/C30H45N3O11S/c1-28-9-18(35)24-22(15(28)6-7-29-8-14(2-4-19(28)29)30(43,12-29)13-34)23(39)27(44-24)45-11-17(25(40)32-10-21(37)38)33-20(36)5-3-16(31)26(41)42/h14-19,23,27,34-35,39,43H,2-13,31H2,1H3,(H,32,40)(H,33,36)(H,37,38)(H,41,42)/t14?,15?,16?,17?,18?,19?,23?,27?,28-,29+,30+/m1/s1

SMILES

C[[email protected]@]12CC(O)C3=C(C(O)C(O3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CC[[email protected]@]13CC(CCC21)[[email protected]@](O)(CO)C3

Structure

MOLSDFPDBSMILESInChI

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Structure for Cafestol (2-hydroxy-, 3,4-epoxide, glutathione conjugate)

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