| Number |
qtl-m2113 |
| Declustering Potential(DP) |
|
| Collision Energy(CE) |
|
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
584.3 |
| Product ions(Q3) |
270.2 |
| Main fragments |
|
| Compound |
Dihydroergotamine |
| Identification |
putative |
| class |
|
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:4562 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
78887;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
511-12-6;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
dihydroergotamine;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
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| CiteXplore Citation Links |
|
| Definition |
Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the t |
| DrugBank Database Links |
DB00320;; |
| Formulae |
C33H37N5O5;; |
| Gmelin Registry Numbers |
|
| INN |
dihydroergotaminum;;dihydroergotamine;;dihidroergotamina;; |
| IUPAC Names |
(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman;; |
| InChI |
InChI=1S/C33H37N5O5/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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/ |
| InChIKey |
LUZRJRNZXALNLM-JGRZULCMSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C07798 |
| KEGG DRUG Database Links |
D07837 |
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
10 May 2016;; |
| Mass |
583.67740;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
99313633;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
8145914;;20132337;;10954953;; |
| RESID Database Links |
|
| Reactome Database Links |
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| Rhea Database Links |
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| SABIO-RK Database Links |
|
| SMILES |
[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O;; |
| Secondary ChEBI ID |
CHEBI:658566;;CHEBI:4826;; |
| Star |
3;; |
| Synonyms |
Dihydroergotamine;;9,10-dihydroergotamine;;9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione;;5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
P22270;;P0CT21;;M1WEN5;; |
| ChEBI Image |
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