Consensus flow list

Methyl 3,7-diacetoxy-12-oxocholan-24-oate

fo-14ad42d92cf79bf4

Identity

Type
Neutral molecule
CAS
28535-81-1
EC
249-070-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Methyl 3,7-diacetoxy-12-oxocholan-24-oate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GVIZCQOBODPSLY-ZNYVGMLLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
IUPAC name chemrof:IUPAC_name 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester
Molecular formula chemrof:molecular_formula C29H44O7
Molecular mass chemrof:molecular_mass 504.664
Monoisotopic mass chemrof:monoisotopic_mass 504.308704
SMILES string chemrof:smiles_string COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(=O)C12C

Known URLs

8

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=28535-81-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.044.594 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80951223 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3618378 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/61WHO74ZK2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J130.604I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10553555 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27263387 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ba37dfa6-3867-4b06-b15d-297f2e8b28ef Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3ecb148e-78e0-4083-ba41-efc05e42868b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e4452ccb-4b23-4521-9d0a-2b0000b5cfbe Environmental → Air → Indoor EF 3.1 kg 2
75eed94b-dc3d-4151-9f8d-424f6e5c2c2f Environmental → Air → Long-term EF 3.1 kg 0
27a5708f-dbe9-4b6b-b3e9-dc81f0d7ec42 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d4daa108-5f41-4f5c-bdc9-f786572f7ed1 Environmental → Air → Unknown EF 3.1 kg 2
f9b04fb9-91ba-4dd1-bd1d-5f46c5243640 Environmental → Ground → Agricultural EF 3.1 kg 2
487e7e23-9b87-4152-bceb-9b53ec12218c Environmental → Ground → Non-agricultural EF 3.1 kg 2
fad988bc-202a-4b76-a48f-daad99f1cd21 Environmental → Ground → Unknown EF 3.1 kg 2
7b1e4c82-2571-4a15-abb6-cb8fff551728 Environmental → Water → Long-term EF 3.1 kg 0
a7413e46-e0b4-484f-a38d-31bbd0485ea6 Environmental → Water → Ocean EF 3.1 kg 2
bca64bb5-86cc-469a-84cb-b77c0a6fcfa9 Environmental → Water → Surface water EF 3.1 kg 2
0e91ad99-642d-4b70-861e-1e6d457bf435 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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}

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