Mrv1652308122017442D
27 29 0 0 0 0 999 V2000
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16 3 1 0 0 0 0
16 1 1 0 0 0 0
4 10 1 0 0 0 0
10 2 2 0 0 0 0
11 1 2 0 0 0 0
2 1 1 0 0 0 0
2 12 1 0 0 0 0
11 9 1 0 0 0 0
12 15 1 0 0 0 0
15 9 1 0 0 0 0
5 3 2 0 0 0 0
3 4 1 0 0 0 0
6 4 2 0 0 0 0
5 8 1 0 0 0 0
8 7 2 0 0 0 0
7 6 1 0 0 0 0
9 14 2 0 0 0 0
12 13 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 6 0 0 0
19 21 1 0 0 0 0
19 22 1 1 0 0 0
21 23 1 0 0 0 0
21 24 1 6 0 0 0
23 25 1 0 0 0 0
8 26 1 0 0 0 0
7 27 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0000244
> <DATABASE_NAME>
bmdb
> <SMILES>
CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
> <INCHI_KEY>
AUNGANRZJHBGPY-SCRDCRAPSA-N
> <FORMULA>
C17H20N4O6
> <MOLECULAR_WEIGHT>
376.3639
> <EXACT_MASS>
376.138284392
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
37.50970932405913
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
> <ALOGPS_LOGP>
-1.05
> <JCHEM_LOGP>
-0.9165402600000004
> <ALOGPS_LOGS>
-2.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.852833299641368
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.969939364997856
> <JCHEM_PKA_STRONGEST_BASIC>
-2.610702399953126
> <JCHEM_POLAR_SURFACE_AREA>
155.04999999999998
> <JCHEM_REFRACTIVITY>
96.2684
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
riboflavin
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000244
> <GENERIC_NAME>
Riboflavin
> <SYNONYMS>
(-)-Riboflavin; 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 6,7-Dimethyl-9-D-ribitylisoalloxazine; 6,7-Dimethyl-9-ribitylisoalloxazine; 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-Benzo[g]pteridine-2,4(3H,10H)-dione; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; E 101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavine; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2
$$$$