Lithospermoside
Properties
- Molecular formula
- C14H19NO8
- Molar mass
- 329.31 g/mol
- Exact mass
- 329.1111 Da
- Melting point
- 271 °C (decomposes)
- logP
- -3.09Crippen estimate
- Polar surface area
- 163.6 Ų
- H-bond donors / acceptors
- 6 / 9
- Rotatable bonds
- 3
- Stereocentres
- R, S, S, R, R, S, S, Rin SMILES atom order
- Double bonds
- ZE/Z, in SMILES order
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P264, P270, P301+P317, P330, P501
Identifiers
CAS number
63492-69-3SMILES
N#C/C=C1/C=C[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OInChIKey
WIIDBJNWXCWLKF-VVAXPEBGSA-NInChI
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Acetonitrile, 2-[(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)-
- Acetonitrile, [6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, [4R-(1Z,4α,5β,6α)]-
- Acetonitrile, [(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-, (2Z)-
- (2Z)-2-[(4R,5S,6S)-6-(β-D-Glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]acetonitrile
- Griffonin
- NSC 290807
Work with Lithospermoside
Similar compounds
(2Z)-2-[(4S,6R)-4-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile67765-58-669 % similar
Glucosylglycerol22160-26-546 % similar
Trehalose99-20-745 % similar
α-D-Glucopyranosyl α-D-glucopyranoside dihydrate6138-23-443 % similar
Aucubin479-98-141 % similar
Cellobiose528-50-740 % similar
Turanose547-25-140 % similar
Lactose63-42-340 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.