Chem
J-GLOBAL ID：200907061551388076   Nikkaji number：J326.559E

Calcium phytic

フィチン酸カルシウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C6H6Ca6O24P6
Molecular formula furigana： C6-H6-CA6-O24-P6
Molecular weight： 888.401
InChI： InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12/t1-,2-,3?,4?,5?,6?;;;;;;/m1....../s1
InChI key： WPEXVRDUEAJUGY-ZGJOTBNASA-B
SMILES： O=P1(O[C@H]2C(OP3(=O)O[Ca]O3)C(OP3(=O)O[Ca]O3)C(OP3(=O)O[Ca]O3)C(OP3(=O)O[Ca]O3)[C@@H]2OP2(=O)O[Ca]O2)O[Ca]O1
Systematic name  (3)：
  • myo-イノシトールヘキサキス(りん酸カルシウム)
  • 2-{[(1s,2s)-2,3,4,5,6-ペンタキス[(2-オキソ-1,3-ジオキサ-2λ5-ホスファ-4-カルカシクロブタン-2-イル)オキシ]シクロヘキシル]オキシ}-1,3-ジオキサ-2λ5-ホスファ-4-カルカシクロブタン-2-オン
  • 2-{[(1s,2s)-2,3,4,5,6-pentakis[(2-oxo-1,3-dioxa-2λ5-phospha-4-calcacyclobutan-2-yl)oxy]cyclohexyl]oxy}-1,3-dioxa-2λ5-phospha-4-calcacyclobutan-2-one
Other name (3)：
  • myo-Inositol hexakis(phosphoric acid calcium) salt
  • フィチン酸カルシウム
  • Calcium phytic
CAS registry number： 7776-28-5
Regulation number (1)：
  • EINECS2318979
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