Consensus flow list

Rugulosin, 8,8'-dihydroxy-, (1S,1'S,2R,2'R,3S,3'S,9aR,9'aR)-

fo-8b18c1c370762c8d

Identity

Type
Neutral molecule
CAS
21884-44-6
EC
244-631-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Rugulosin, 8,8'-dihydroxy-, (1S,1'S,2R,2'R,3S,3'S,9aR,9'aR)-

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

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FAZDYVMEXQHRLI-UHFFFAOYSA-N, KXNUPFFSGSRABD-TZRHFUAUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3, InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3/t13-,14-,17+,18+,23-,24-,29+,30+/m1/s1, InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-38H,1-2H3
IUPAC name chemrof:IUPAC_name 5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-diquinone, 5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyl-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone, 5,8,10,14,20,23,25,28-octahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone, 6,21-dimethyl-5,8,10,14,20,23,25,28-octakis(oxidanyl)octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,10,19,21,23,25-octaene-3,12,18,27-tetrone
Molecular formula chemrof:molecular_formula C30H22O12
SMILES string chemrof:smiles_string CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O, Cc1cc(O)c2c(c1O)C(=O)C13C(=C(O)C4C(O)C1C1C(O)C3C(O)=C3C(=O)c5c(O)cc(C)c(O)c5C(=O)C341)C2=O

Known URLs

10

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=21884-44-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:80711 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020787 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=160879 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2003746 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0254226 enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C16763 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/30840 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=031098 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q126677943 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4c60d7ac-e509-4f89-bca1-25119bce3007 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
bcf8399a-6a28-42c8-bae1-d8eba4d870fd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fedbfe72-b733-49c8-85eb-d8f303a4e2c0 Environmental → Air → Indoor EF 3.1 kg 2
ae377056-132c-4d96-91ee-f2b743e8c503 Environmental → Air → Long-term EF 3.1 kg 0
19e043f0-6eb2-4f53-bf92-be0c549fcd9d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6816006f-3a1a-4f8a-bef6-e3852c45c95b Environmental → Air → Unknown EF 3.1 kg 2
8238afa7-e35a-4de7-921b-32c3b7e2ab1d Environmental → Ground → Agricultural EF 3.1 kg 2
632d0530-cd84-4f0f-8ed9-f75c49bb1e6d Environmental → Ground → Non-agricultural EF 3.1 kg 2
5d599cb5-1ac8-480b-b392-bcdc1a78aaf6 Environmental → Ground → Unknown EF 3.1 kg 2
08ec39f6-441f-4aed-93b0-2fa558533785 Environmental → Water → Long-term EF 3.1 kg 0
87b0827c-b3df-40bd-b180-7153a6207b5a Environmental → Water → Ocean EF 3.1 kg 2
f4b323e9-b032-4872-908f-07cf61209865 Environmental → Water → Surface water EF 3.1 kg 2
d9ad113c-3ebc-4669-818a-d602cbc77ec5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
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