Basic information
- CAS
21133-53-9- Standard SMILES
Cc1cc(O)c2c(c1)C(=O)c1cc(OC3OC(C)C(O)C(O)C3O)cc(OC3OC(CO)C(O)C(O)C3O)c1C2=O- InChIKey
GPSQZOFVCVOOIE-UHFFFAOYSA-N- Molecular formula
- C27H30O14
- Average molar mass
- 578.5 g/mol
- Monoisotopic mass
- 578.16355563
Names & identifiers
- Preferred name
- 4-(Hexopyranosyloxy)-5-hydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-deoxyhexopyranoside
- IUPAC
- 1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracene-9,10-dione
- English name
- 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1-(beta-D-glucopyranosyloxy)-8-hydroxy-6-methylanthraquinone
- Molecular formula
- C27H30O14
- Molecular weight
- 578.52
Names & synonyms
orb2279403SCHEMBL19235650DTXSID70943455AKOS040735357T1253624-(Hexopyranosyloxy)-5-hydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl 6-deoxyhexopyranosideGlucofrangulin AEinecs 244-234-3Glucofrangulin A-RM3-(α-L-Rhamnopyranosyloxy)-1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methylanthraquinone3-[(6-deoxy-α-L-mannopyranosyl)oxy]-1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methylanthraquinone3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-1-(beta-D-glucopyranosyloxy)-8-hydroxy-6-methylanthraquinone
Show more names
3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methyl-9,10-anthracenedione9,10-Anthracenedione, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-1-(β-D-glucopyranosyloxy)-8-hydroxy-6-methyl-
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 964
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- solid
- InChIKey
- GPSQZOFVCVOOIE-QWVHOXPHSA-N
- SMILES
- O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)Oc2c3c(cc(c2)O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)C(=O)c4c(c(cc(c4)C)O)C3=O
- FDA UNII
- 7 V137HOF · MB7V137HOF
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Suppliers7 total
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: Glucofrangulin A is a monohydroxyanthraquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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