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Substance Name: alpha-Amanitin, 4-(6-(2-hydroxypropoxy)-2-mercapto-L-tryptophan)-
RN: 79513-28-3
InChIKey: QRRKEVODXCCGPR-UHFFFAOYSA-N

Molecular Formula

  • C42-H60-N10-O15-S

Molecular Weight

  • 977.057
 
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Names and Synonyms

  • alpha-Amanitin, 4-(6-(2-hydroxypropoxy)-2-mercapto-L-tryptophan)-

Registry Numbers

CAS Registry Number

  • 79513-28-3

System Generated Number

  • 0079513283

Structure Descriptors

InChI

1S/C42H60N10O15S/c1-5-18(2)34-39(63)45-12-32(58)46-28-17-68(66)41-24(23-7-6-22(9-25(23)49-41)67-16-19(3)54)10-26(36(60)44-13-33(59)50-34)47-40(64)35(20(4)30(56)15-53)51-38(62)29-8-21(55)14-52(29)42(65)27(11-31(43)57)48-37(28)61/h6-7,9,18-21,26-30,34-35,49,53-56H,5,8,10-17H2,1-4H3,(H2,43,57)(H,44,60)(H,45,63)(H,46,58)(H,47,64)(H,48,61)(H,50,59)(H,51,62)

InChIKey

QRRKEVODXCCGPR-UHFFFAOYSA-N

Smiles

c1c(cc2c(c3c([S@@](C[C@@H]4C(N[C@@H](C(N5[C@@H](C(=O)N[C@@H]([C@@H](C)[C@@H](CO)O)C(N[C@@H](C(NCC(N[C@@H]([C@@H](C)CC)C(=O)NCC(N4)=O)=O)=O)C3)=O)C[C@@H](C5)O)=O)CC(=O)N)=O)=O)[nH]2)c1)OC[C@@H](C)O