Mrv0541 02231214272D          

 13 13  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2508   -1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
 12  1  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  6  0  0  0
M  END
> <DRUGBANK_ID>
DB00126

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Vitamin C

> <SYNONYMS>
Ascorbate; Ascorbic Acid; L-Ascorbate; L-Ascorbic Acid; L-Lyxoascorbic Acid; L-Xyloascorbic Acid

> <BRANDS>
Adenex; Allercorb; Antiscorbic Vitamin; Antiscorbutic Vitamin; Arco-Cee; Ascoltin; Ascor-B.I.D.; Ascorb; Ascorbajen; Ascorbicab; Ascorbicap; Ascorbicin; Ascorbin; Ascorbutina; Ascorin; Ascorteal; Ascorvit; C-Level; C-Long; C-Quin; C-Span; C-Vimin; Cantan; Cantaxin; Catavin C; Ce Lent; Cebicure; Cebid; Cebion; Cebione; Cecon; Cee-Caps Td; Cee-Vite; Cegiolan; Ceglion; Celaskon; Celin; Cemagyl; Cemill; Cenetone; Cenolate; Cereon; Cergona; Cescorbat; Cetamid; Cetane; Cetane-Caps Tc; Cetane-Caps Td; Cetebe; Cetemican; Cevalin; Cevatine; Cevex; Cevi-Bid; Cevimin; Cevital; Cevitamic Acid; Cevitamin; Cevitan; Cevitex; Cewin; Ciamin; Cipca; Citriscorb; Colascor; Concemin; Davitamon C; Duoscorb; Hicee; Hybrin; IDO-C; Kyselina Askorbova; Laroscorbine; Lemascorb; Liqui-Cee; Meri-C; Natrascorb; Planavit C; Proscorbin; Redoxon; Ribena; Roscorbic; Scorbacid; Scorbu-C; Secorbate; Sodascorbate; Testascorbic; Vicelat; Vicin; Vicomin C; Viforcit; Viscorin; Vitace; Vitacee; Vitacimin; Vitacin; Vitamisin; Vitascorbol; Xitix

> <CHEMICAL_FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <IUPAC_NAME>
(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

> <INCHI_KEY>
InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCSA-N

> <SMILES>
OC[C@H](O)[C@H]1OC(=O)C(O)=C1O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
11.2

> <ALOGPS_LOGP>
-1.6

> <JCHEM_LOGP>
-1.9

> <ALOGPS_LOGS>
0.14

> <JCHEM_POLARIZABILITY>
14.93

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
37.03

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

$$$$