Consensus flow list

Retrorsine

fo-8a02e72cb20902fc

Identity

Type
Neutral molecule
CAS
480-54-6
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Retrorsine

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

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BCJMNZRQJAVDLD-CQRYIUNCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
IUPAC name chemrof:IUPAC_name (3Z,5R,6S,14aR,14bR)-3-Ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
Molecular formula chemrof:molecular_formula C18H25NO6
Molecular mass chemrof:molecular_mass 351.399
Monoisotopic mass chemrof:monoisotopic_mass 351.168188, 351.16819
SMILES string chemrof:smiles_string CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23

Known URLs

15

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=480-54-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8822 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.119.898 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6021242 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL496894 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XJ86XWL8IY enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J12.337D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10364 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10364 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002109 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=70408 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5281743 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002695 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27108154 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Retrorsine enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fbac2f43-d075-43d4-93cb-359d30af0d30 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6d5074c7-899a-4847-930f-86d3f4f19f7e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f9d9ca10-4e4d-4618-b802-70ba21eb6ee4 Environmental → Air → Indoor EF 3.1 kg 2
3b2b9ea4-7771-482a-9e07-d7f380369273 Environmental → Air → Long-term EF 3.1 kg 0
e1804e5a-6f1d-479b-ac40-ccd051731029 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8be5e223-c851-45da-8179-15d6b8be50d3 Environmental → Air → Unknown EF 3.1 kg 2
c4361daa-9fe0-4dc4-862c-d43c2926bb6e Environmental → Ground → Agricultural EF 3.1 kg 2
11bc94ef-2a70-4526-a56d-b7b6fd0b6eeb Environmental → Ground → Non-agricultural EF 3.1 kg 2
8955b3af-0441-4410-bf2f-4ecea0ce4d13 Environmental → Ground → Unknown EF 3.1 kg 2
f3103c0c-95e6-4fce-baf6-847febc4f1b4 Environmental → Water → Long-term EF 3.1 kg 0
1f95e2e1-2518-444a-9693-f940ee8a3718 Environmental → Water → Ocean EF 3.1 kg 2
f2917527-e53e-463e-a416-f75dae8654c5 Environmental → Water → Surface water EF 3.1 kg 2
0748fa3d-afce-404b-9a16-27fe33b43aad Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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