Calcium alpha-D-glucoheptonate

HCID 28327

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Basic information

CAS: 17140-60-2
Standard SMILES: O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2]
InChIKey: FATUQANACHZLRT-XBQZYUPDSA-L
Molecular formula: C14H26CaO16
Average molar mass: 490.42 g/mol
Monoisotopic mass: 490.0846756

Names & identifiers

Preferred name: Calcium alpha-D-glucoheptonate
IUPAC: calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
English name: CALCIUM GLUCOHEPTONATE
Molecular formula: C7H16CaO8
Molecular weight: 268.28

Names & synonyms

17140-60-2NSC 42196Calcium-alpha-D-glucoheptonateCalcium D-glycero-D-gulo-heptonateEINECS 241-203-6UNII-45E26F1TPTCalcium alpha-D-glucoheptonateCalcium-bis(D-glycero-D-gulo-heptonat)45E26F1TPTCalcium D-glycero-D-gulo-heptonate (1:2)D-glycero-D-gulo-Heptonic acid, calcium saltDTXSID80889390

Show more names

CALCIUM GLUCEPTATENsc42196Calcium glueptatecalciumheptagluconateCALCIUM GLUCOHEPTONATEcalciumglucoheptanoateCalcium glucoheptonoateCALCIUM GLUCEPTATE, USPCalcium glucoheptonate CRScalciumalpha-glucoheptonate

NSC-42196GLUCOHEPTONIC ACID CALCIUM SALT [MI]RefChem:200035DTXCID601028651GLUCOHEPTONIC ACID CALCIUM SALT241-203-6D-glycero-D-gulo-Heptonic acid, calcium salt (2:1)calcium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 323 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 16
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 202

Physicochemical properties

storage temp.: 2 · 2-8°C
solubility: 89.2 mg/mL · ≥ 89.2mg/mL in Water, ≥ 4.90mg/mL in DMSO with gentle warming
form: Solid
color: White to off-white
optical activity: 20 · [α]20/D +2±0.2°, c = 5% in H2O
BRN: 6104529 · 6104529
InChI: 1S/2C7H14O8.Ca.2H2O/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-,6-;;;/m11.../s1
InChIKey: JBMIEBJMNFOKBC-JRLDONDGSA-L
SMILES: O.O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[Ca]OC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
EWG's Food Scores: 1 · 1
FDA UNII: 45 E26F1TPT · 45E26F1TPT
ATC code: 12 AA10 · A12AA10
EPA Substance Registry System: D-glycero-D-gulo-Heptonic acid, calcium salt (2:1) (17140-60-2)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (20 of 20) of all reports.

Not Classified

Aggregated GHS information provided per 20 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: D-glycero-D-gulo-Heptonic acid, calcium salt (2:1)

EPA Safer ChemicalChemical: D-glycero-D-gulo-Heptonic acid, calcium salt (2:1)

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: MA7980000
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

EPA Safer Chemical Functional Use Classes -> Chelating Agents

Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

General Manufacturing InformationD-glycero-D-gulo-Heptonic acid, calcium salt (2:1): ACTIVE

Applications

UsesReplenisher (calcium).

Suppliers32 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

MedBio脉铂医药021-69568360 18916172912 · [email protected]

南京世洲生物科技有限公司13675144456 · [email protected]

陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]

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