Dataset
Medicagenic acid
Chemical Info
InChI | InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 |
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SMILES | C([C@@]12C(C([C@]3([H])[C@@]([C@@]1([H])C(C(=C4[C@]2(C(C([C@@]5([C@@]4([H])C(C(C(C5([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])C([H])([H])[H])[H])([H])[H])(C([C@@]([H])([C@@]([H])([C@@]3(C([H])([H])[H])C(=O)O[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])([H])([H])[H] |
InChI Key | IDGXIXSKISLYAC-WNTKNEGGSA-N |
Molecular Formula | C30H46O6 |
Exact Mass | 502.329 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003800 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T12:36:18.359027 |
MetadataModified | 2024-01-11T12:36:18.504367 |
MetadataPublished | 2017-12-01 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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CHEMBL520726 | ChEMBL |
PD125452 | ProbesDrugs |
60022468 | NMRShiftDB |
599-07-5 | ACToR |
65048 | PubChem |
7X05537I17 | FDA SRS |
KADTOY | CCDC |
SCHEMBL1050033 | SureChEMBL |
J14.220D | Nikkaji |
50531256 | BindingDB |
HY-N2472 | MedChemExpress |
167977 | ChEBI |
LMPR0106150034 | LipidMaps |
ZINC000005663696 | ZINC |
CB41365205 | ChemicalBook |
The data in this table is sourced from UniChem at EBI. |