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131180-21-7 molecular structure
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(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one

ChemBase ID: 157468
Molecular Formular: C21H30O11
Molecular Mass: 458.4563
Monoisotopic Mass: 458.17881178
SMILES and InChIs

SMILES:
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1(C[C@H]([C@H]([C@]31CO3)O2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)CO
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C[C@]3([C@]4([C@@H]2O[C@H]2[C@]3(CO)[C@H](O)C(=O)C(=C2)C)OC4)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10-,11-,13-,14+,15-,16-,17-,18-,19-,20-,21+/m1/s1
InChIKey:
PUMXWMGECQIOGB-SMSDQXDJSA-N

Cite this record

CBID:157468 http://www.chembase.cn/molecule-157468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
IUPAC Traditional name
(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-one
Synonyms
Deoxynivalenol 3-glucoside solution
脱氧雪腐镰刀菌烯醇-3-葡萄糖苷 溶液
CAS Number
131180-21-7
EC Number
200-835-2
MDL Number
MFCD11114484
Beilstein Number
5462389
PubChem SID
162251605
PubChem CID
71312510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32911 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.100976  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.7395327 
LogD (pH = 7.4) -2.7395413  Log P -2.7395325 
Molar Refractivity 104.0339 cm3 Polarizability 42.42558 Å3
Polar Surface Area 178.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
50 μg/mL in acetonitrile expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C21H30O11 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32911 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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