Mrv1652309032023502D          

 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
> <DATABASE_ID>
BMDB0000044

> <DATABASE_NAME>
bmdb

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

> <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>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

> <FORMULA>
C6H8O6

> <MOLECULAR_WEIGHT>
176.1241

> <EXACT_MASS>
176.032087988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.932525092170716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.9135588756666668

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.181873536050066

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359916949362066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979728932431362

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
37.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin C

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000044

> <GENERIC_NAME>
Ascorbic acid

> <SYNONYMS>
(+)-ascorbate; (+)-ascorbic acid; (+)-Sodium L-ascorbate ; 3-Keto-L-gulofuranolactone; 3-Oxo-L-gulofuranolactone; Adenex; Allercorb; Antiscorbic vitamin; Antiscorbutic vitamin; Arco-cee; Ascoltin; Ascor-B.I.D.; Ascorb; Ascorbajen; Ascorbate; Ascorbic acid; Ascorbicab; Ascorbicap; Ascorbicin; Ascorbin; Ascorbutina; Ascorin; Ascorteal; Ascorvit; C-level; C-long; C-quin; C-span; C-vimin; Cantan; Cantaxin; Catavin C; Ce lent; Ce-mi-lin; Ce-vi-sol; Cebicure; Cebid; Cebion; Cebione; Cecon; Cee-caps TD; Cee-vite; Cegiolan; Ceglion; Ceklin; Celaskon; Celin; Cell C; Cemagyl; Cemill; Cenetone; Cenolate; Cereon; Cergona; Cescorbat; Cetamid; Cetane; Cetane-caps TC; Cetane-caps TD; Cetebe; Cetemican; Cevalin; Cevatine; Cevex; Cevi-bid; Cevimin; Cevital; Cevitamate; Cevitamic acid; Cevitamin; Cevitan; Cevitex; Cewin; Chewcee; Ciamin; Cipca; Citriscorb; Citrovit; Colascor; Concemin; Davitamon C; Dora-C-500; Duoscorb; Ferrous ascorbate; gamma-lactone L-threo-Hex-2-enonate; gamma-lactone L-threo-Hex-2-enonic acid; HiCee; Hybrin; Ido-C; Juvamine; Kangbingfeng; Kyselina askorbova; L(+)-ascorbate; L(+)-ascorbic acid; L-(+)-ascorbate; L-(+)-ascorbic acid; L-3-Ketothreohexuronic acid lactone; L-ascorbate; L-Ascorbic acid; L-lyxoascorbate; L-lyxoascorbic acid; L-threo-ascorbic acid; L-xyloascorbate; L-xyloascorbic acid; Laroscorbine; Lemascorb; Liqui-cee; Meri-c; Natrascorb; Natrascorb injectable; Planavit C; Proscorbin; Redoxon; Ribena; Ronotec 100; Rontex 100; Roscorbic; Rovimix C; Scorbacid; Scorbu C; Scorbu-C; Secorbate; Sodascorbate; Suncoat VC 40; Testascorbic; VASC; Vicelat; Vicin; Vicomin C; Viforcit; Viscorin; Viscorin 100M; Vitace; Vitacee; Vitacimin; Vitacin; Vitamin C; Vitamisin; Vitascorbol; Xitix

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