ergotamine

Chemical Formula:

C₃₃H₃₆N₅O₅

Molecular Weight:

582.678 Daltons

Monoisotopic Mass:

582.2716442921001 Daltons

SMILES:

CC8(NC(=O)C3(C=C4(C1(=C2(C(=CC=C1)NC=C2C[CH]([N+](C)C3)4)))))(OC7(O)([CH]5(CCCN5C(=O)C(CC6(C=CC=CC=6))N7C(=O)8)))

InChI:

1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25-,26+,27+,32-,33+/m1/s1

InChIKey:

XCGSFFUVFURLIX-VFGNJEKYSA-O

Synonyms

ergotamin
ergopeptine

Databases

MetaCyc: CPD-12363

PubChem (CID): 90657669

MetaboLights: MTBLC64318

HMDB: HMDB14834

DRUGBANK: DB00696

ChEBI: 64318

KEGG: C07544

Seed: cpd04714

MetaNetX: MNXM17562