Mrv1652305261923502D
12 12 0 0 0 0 999 V2000
-0.0308 0.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 -0.5669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -0.5669 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 0.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3511 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 0.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9235 0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 4 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 12 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB00334
> <DATABASE_NAME>
YMDB
> <SMILES>
OC(=O)CCCC[C@@H]1CCSS1
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
> <INCHI_KEY>
AGBQKNBQESQNJD-SSDOTTSWSA-N
> <FORMULA>
C8H14O2S2
> <MOLECULAR_WEIGHT>
206.326
> <EXACT_MASS>
206.043521072
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
21.744975428939433
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
2.1137794076666667
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523468122735193
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
54.3714
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lipoic acid
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB00334
> <GENERIC_NAME>
Lipoic acid
> <SYNONYMS>
(+-)-1,2-Dithiolane-3-pentanoate; (+-)-1,2-Dithiolane-3-pentanoic acid; (+-)-1,2-Dithiolane-3-valerate; (+-)-1,2-Dithiolane-3-valeric acid; (+)-alpha-Lipoate; (+)-alpha-Lipoic acid; (R)-1,2-Dithiolane-3-pentanoate; (R)-1,2-Dithiolane-3-pentanoic acid; (RS)-alpha-Lipoate; (RS)-alpha-Lipoic acid; (RS)-Lipoate; (RS)-Lipoic acid; 1,2-Dithiolane-3-pentanoate; 1,2-Dithiolane-3-pentanoic acid; 1,2-Dithiolane-3-valerate; 1,2-Dithiolane-3-valeric acid; 1,2-Dithiolane-3R-pentanoate; 1,2-Dithiolane-3R-pentanoic acid; 5-(1,2-Dithiolan-3-yl)pentanoate; 5-(1,2-Dithiolan-3-yl)pentanoic acid; 5-(1,2-Dithiolan-3-yl)valerate; 5-(1,2-Dithiolan-3-yl)valeric acid; 5-(Dithiolan-3-yl)valerate; 5-(Dithiolan-3-yl)valeric acid; 5-[3-(1,2-dithiolanyl)]pentanoate; 5-[3-(1,2-dithiolanyl)]pentanoic acid; 6-Thioctate; 6-Thioctic acid; 6-Thiotate; 6-Thiotic acid; 6,8-Dithiooctanoate; 6,8-Dithiooctanoic acid; 6,8-Thioctate; 6,8-Thioctic acid; 6,8-Thiotate; 6,8-Thiotic acid; acetate replacing factor; Acetate-replacing factor; alpha Lipoate; alpha Lipoic acid; alpha-Lipoate; alpha-Lipoic acid; alpha-Liponate; alpha-Liponic acid; alpha-Liponsaeure; Biletan; delta-[3-(1,2-dithiacyclopentyl)]pentanoate; delta-[3-(1,2-dithiacyclopentyl)]pentanoic acid; DL-1,2-Dithiolane 3-valerate; DL-1,2-Dithiolane 3-valeric acid; DL-6-Thioctate; DL-6-Thioctic acid; DL-6,8-Dithiooctanoate; DL-6,8-Dithiooctanoic acid; DL-6,8-Thioctate; DL-6,8-Thioctic acid; DL-alpha-Lipoate; DL-alpha-Lipoic acid; dl-Lipoate; dl-Lipoic acid; dl-Thioctate; dl-Thioctic acid; DL-Thioctic acid > 98%; Heparlipon; Lip; Lipoate; Lipoic acid; liponate; liponic acid; Liposan; Lipothion; Protogen A; Pyruvate oxidation factor; R-Lipoate; R-Lipoic acid; Rac-lipoate; Rac-lipoic acid; Thioctacid; Thioctan; Thioctate; Thioctic acid; Thioctic acid d-form; Thioctic acid dl-form; Thioctidase; Thioctsan; Thioktsaeure; Thiooctanoate; Thiooctanoic acid; Tioctacid; Tioctan; Tioctidasi; Tioctidasi acetate replacing factor
$$$$