5785
  -OEChem-02210610232D

 20 20  0     1  0  0  0  0  0999 V2000
    5.9019   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -0.2213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3328    0.0877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1249    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -1.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  1  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAAGAABQgACICAACAAAgIABAAQAAEBFIAAQAABYFAEAAAAcA4AAgwgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_CACTVS_XLOGP>
-1.305

> <PUBCHEM_OPENEYE_MF>
C6H8O6

> <PUBCHEM_OPENEYE_MW>
176.124

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C1C(=O)C(=C(O1)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
107.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_SUBSTANCE_ID>
148575

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000050817

> <PUBCHEM_SUBSTANCE_SYNONYM>
129940-97-2
134-03-2
14536-17-5
3-Keto-L-gulofuranolactone
3-Oxo-L-gulofuranolactone
3-Oxo-L-gulofuranolactone (enol form)
30208-61-8
50-81-7
50976-75-5
56172-55-5
56533-05-2
57304-74-2
57606-40-3
89924-69-6
ASCORBIC ACID
Acide ascorbique [INN-French]
Acido ascorbico [INN-Spanish]
Acidum ascorbicum [INN-Latin]
Acidum ascorbinicum
Adenex
Allercorb
Antiscorbic vitamin
Antiscorbutic vitamin
Arco-cee
Ascoltin
Ascor-B.I.D.
Ascorb
Ascorbajen
Ascorbate
Ascorbic acid [BAN:INN:JAN]
Ascorbicap
Ascorbutina
Ascorin
Ascorteal
Ascorvit
C-Level
C-Long
C-Quin
C-Span
C-Vimin
CCRIS 57
CE-VI-Sol
Cantan
Cantaxin
Caswell No. 061B
Catavin C
Ce-Mi-Lin
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
Cetemican
Cevalin
Cevatine
Cevex
Cevi-bid
Cevimin
Cevital
Cevitamic acid
Cevitamin
Cevitan
Cevitex
Cewin
Chromagen
Ciamin
Cipca
Citriscorb
Colascor
Concemin
Cortalex
Davitamon C
Dora-C-500
Duoscorb
EINECS 200-066-2
FEMA No. 2109
Ferancee
Ferrous ascorbate
HSDB 818
Hex-2-enonic acid gamma-lactone, L-threo-
Hicee
Hybrin
IDO-C
Kyselina askorbova [Czech]
L(+)-Ascorbic acid
L-3-Ketothreohexuronic acid lactone
L-Ascorbate
L-Ascorbic acid
L-Lyxoascorbic acid
L-Xyloascorbic acid
L-threo-Hex-2-enonic acid, gamma-lactone
Laroscorbine
Lemascorb
Liqui-Cee
Mediatric
Meri-C
NCI-C54808
NSC 33832
Natrascorb
Natrascorb injectable
Planavit C
Proscorbin
Redoxon
Ribena
Roscorbic
Scorbacid
Scorbu-C
Secorbate
Stuartinic
Testascorbic
Tolfrinic
Vicelat
Vicomin C
Viforcit
Viscorin
Vitace
Vitacee
Vitacimin
Vitacin
Vitamin C
Vitamisin
Vitascorbol
Xitix
ce lent

> <PUBCHEM_GENERIC_REGISTRY_NAME>
129940-97-2
134-03-2
14536-17-5
30208-61-8
50-81-7
50976-75-5
56172-55-5
56533-05-2
57304-74-2
57606-40-3
89924-69-6

> <PUBCHEM_XREF_EXT_ID>
000050817

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000050817

> <PUBCHEM_CID_ASSOCIATIONS>
5785  1

> <PUBCHEM_BONDANNOTATIONS>
4  13  6
5  11  5

$$$$