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56092-82-1 molecular structure
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(7R,9S,11S,13Z)-14-[(2R,4R,6E,8R,9R,10S,11S)-9,11-dihydroxy-12-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,8,10-trimethyldodec-6-en-2-yl]-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione

ChemBase ID: 134308
Molecular Formular: C41H70CaO9
Molecular Mass: 747.0671
Monoisotopic Mass: 746.4645748
SMILES and InChIs

SMILES:
C[C@@H]1CCC(=O)O[Ca]O/C(=C\C(=O)[C@H](C[C@H](C1)C)C)/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@](O1)(C)[C@@H](C)O)O)O
Canonical SMILES:
C[C@@H](C[C@H](/C/1=C/C(=O)[C@@H](C)C[C@@H](C)C[C@@H](CCC(=O)O[Ca]O1)C)C)C/C=C/[C@H]([C@H]([C@H]([C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@](O1)(C)[C@H](O)C)O)C)O)C
InChI:
InChI=1S/C41H72O9.Ca/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42;/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47);/q;+2/p-2/b13-11+,34-24-;/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+;/m1./s1
InChIKey:
WKRWUYKLUMMAKG-WYGBAUISSA-L

Cite this record

CBID:134308 http://www.chembase.cn/molecule-134308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7R,9S,11S,13Z)-14-[(2R,4R,6E,8R,9R,10S,11S)-9,11-dihydroxy-12-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,8,10-trimethyldodec-6-en-2-yl]-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione
IUPAC Traditional name
(7R,9S,11S,13Z)-14-[(2R,4R,6E,8R,9R,10S,11S)-9,11-dihydroxy-12-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4,8,10-trimethyldodec-6-en-2-yl]-7,9,11-trimethyl-1,3-dioxa-2-calcacyclotetradec-13-ene-4,12-dione
Synonyms
Ionomycin calcium salt from Streptomyces conglobatus
CAS Number
56092-82-1
MDL Number
MFCD00083634
Beilstein Number
1416163
PubChem SID
162228585
PubChem CID
71308788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I0634 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.007372  H Acceptors
H Donor LogD (pH = 5.5) 5.6708 
LogD (pH = 7.4) 5.6707997  Log P 5.6708 
Molar Refractivity 198.3516 cm3 Polarizability 80.97051 Å3
Polar Surface Area 131.75 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble10 mg/mL expand Show data source
ethanol: soluble expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
desiccated expand Show data source
protect from light expand Show data source
RTECS
NO0650000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Quality Level
PREMIUM expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I0634 external link
Preparation Note
Store ionomycin in powder form desiccated and protected from light at 2-8 °C. Under these conditions the product is stable for 3 years. Store stock solutions in ethanol or DMSO at -20 °C, protected from light. Under these conditions the stock solutions are stable for several months. For short term use (up to 6 weeks) the stock solutions maybe stored at 2-8 °C protected from light.
Biochem/physiol Actions
Ca2+ ionophore that is more effective than A23187 as a mobile ion carrier for Ca2+; non-fluorescent; used to study Ca2+ transport across biological membranes; induces apoptotic degeneration of embryonic cortical neurons.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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