Consensus flow list

Methyl 2,3-o-(1-methylethylidene)-5-o-[(4-methylphenyl)sulfonyl]-ß-d-ribofuranoside

fo-049c69a2fe02ac58

Identity

Type
Neutral molecule
CAS
4137-56-8
EC
609-920-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Methyl 2,3-o-(1-methylethylidene)-5-o-[(4-methylphenyl)sulfonyl]-ß-d-ribofuranoside

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

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IAPMZKRZMYQZSW-KBUPBQIOSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3, InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)OC)OC(O3)(C)C
IUPAC name chemrof:IUPAC_name 4-methylbenzenesulfonic acid [(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl ester, [(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
Molecular formula chemrof:molecular_formula C16H22O7S
Molecular mass chemrof:molecular_mass 358.412
Monoisotopic mass chemrof:monoisotopic_mass 358.108624
SMILES string chemrof:smiles_string COC1OC(COS(=O)(=O)c2ccc(C)cc2)C2OC(C)(C)OC12

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=4137-56-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.119.631 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.130.006 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50284838 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FVP47IPF3Z enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.578.394J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11013769 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27278233 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9aae2387-2a5d-4790-8034-60cd87d738c7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
84a22e2f-9579-4cb6-b34a-7acd4f333421 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
97d0ea75-850e-4013-8275-d4d62b7afe2e Environmental → Air → Indoor EF 3.1 kg 2
3515761a-0b57-4119-8785-ecaffb0b8169 Environmental → Air → Long-term EF 3.1 kg 0
8c020e0c-2b90-4dda-bd3d-9a64fb2393a2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5f87b8fe-f933-4b6a-85f8-1d17b32fa2b3 Environmental → Air → Unknown EF 3.1 kg 2
e0732836-2145-46ac-9dcc-62dcc1b7f927 Environmental → Ground → Agricultural EF 3.1 kg 2
6afb1e02-070d-447c-b711-ddde31ad367c Environmental → Ground → Non-agricultural EF 3.1 kg 2
45dc8939-fe60-4876-869b-8b297defcf0d Environmental → Ground → Unknown EF 3.1 kg 2
389fc1c6-fe6c-45e1-ab2a-a4b1b722dc34 Environmental → Water → Long-term EF 3.1 kg 0
83ed1ed9-2a02-4bdc-90a6-63438b0b1688 Environmental → Water → Ocean EF 3.1 kg 2
f46060be-2fa2-4919-b41d-525108c0196c Environmental → Water → Surface water EF 3.1 kg 2
785bbc8f-e779-41bc-a592-c4a25f6132a4 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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  "altLabel": [
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