N-乙酰-D-神经氨酸-1,2,3-13C3|Sialic-13C3 acid|N-Acetyl-D-neuraminic acid-1,2,3-13C3|(4R,5S,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](2,3-13C2)...

Molecular Formula

C₁₁H₁₉NO₉

Molecular Mass

312.24782451

Exact Mass

312.11604571

InChI

InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1/i2+1,10+1,11+1

InChIKey

SQVRNKJHWKZAKO-JQVNYIDJSA-N

Canonic Smiles

OC[C@H]([C@H]([C@@H]1O[13C](O)([13CH2][C@@H]([C@H]1NC(=O)C)O)[13C](=O)O)O)O

Isomeric Smiles

CC(=O)N[C@@H]1[C@H]([13CH2][13C](O[C@H]1[C@@H]([C@@H](CO)O)O)([13C](=O)O)O)O

JChem

Acid pKa

2.9967961

H Acceptors

H Donor

LogD (pH = 5.5)

-6.0295753

LogD (pH = 7.4)

-7.0390115

Log P

-3.5639374

Molar Refractivity

63.7814

Polarizability

26.256002

Polar Surface Area

176.78

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

Synonyms

N-乙酰-D-神经氨酸-1,2,3-13C3Sialic-13C3 acidN-Acetyl-D-neuraminic acid-1,2,3-13C3唾液酸-13C3

IUPAC name

(4R,5S,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](2,3-¹³C₂)oxane-2-carboxylic acid

IUPAC Traditional name

(4R,5S,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](2,3-¹³C₂)oxane-2-carboxylic acid

MDL Number

MFCD08459893

PubChem CID

71309578

PubChem SID

162230338

Safety Information

GHS Hazard statements

H319

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

MSDS Link

Download link

Storage Temperature

-20°C

GHS Signal Word

Warning

German water hazard class

GHS Precautionary statements

P305+P351+P338

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

Mass Shift

M+3

Melting Point

186 °C(lit.)

Product Information

Mol. Weight

mol wt 312.24 by atom % calculation

Empirical Formula (Hill Notation)

13C3C8H19NO9

Isotopic Purity

99 atom % 13C

No Data Available

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No Data Available

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Sigma Aldrich

649694

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

N-乙酰-D-神经氨酸-1,2,3-13C3Sialic-13C3 acidN-Acetyl-D-neuraminic acid-1,2,3-13C3唾液酸-13C3

IUPAC name

(4R,5S,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](2,3-¹³C₂)oxane-2-carboxylic acid

IUPAC Traditional name

(4R,5S,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](2,3-¹³C₂)oxane-2-carboxylic acid

MDL Number

MFCD08459893

PubChem CID

71309578

PubChem SID

162230338

Safety Information

GHS Hazard statements

H319

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

MSDS Link

Download link

Storage Temperature

-20°C

GHS Signal Word

Warning

German water hazard class

GHS Precautionary statements

P305+P351+P338

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

Mass Shift

M+3

Melting Point

186 °C(lit.)

Product Information

Mol. Weight

mol wt 312.24 by atom % calculation

Empirical Formula (Hill Notation)

13C3C8H19NO9

Isotopic Purity

99 atom % 13C

Sigma Aldrich

649694

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Molecule

ID:136067