Mrv0541 05061307202D
34 36 0 0 0 0 999 V2000
-1.5399 6.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 7.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 5.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 6.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 5.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 4.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 6.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 4.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 5.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 5.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 6.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 7.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 4.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 5.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 7.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 3.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 6.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 3.5742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 3.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 5.7565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 5.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 4.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 4.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 3 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 10 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 4 1 0 0 0 0
18 15 1 0 0 0 0
19 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 1 0 0 0 0
22 4 1 0 0 0 0
23 8 1 0 0 0 0
24 9 1 0 0 0 0
25 10 1 0 0 0 0
26 11 1 0 0 0 0
27 12 1 0 0 0 0
28 13 1 0 0 0 0
29 15 1 0 0 0 0
30 5 1 0 0 0 0
30 16 1 0 0 0 0
31 6 1 0 0 0 0
31 17 1 0 0 0 0
32 14 1 0 0 0 0
32 16 1 0 0 0 0
33 7 1 0 0 0 0
33 18 1 0 0 0 0
34 17 1 0 0 0 0
34 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011880
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2
> <INCHI_KEY>
LNRUEZIDUKQGRH-UHFFFAOYSA-N
> <FORMULA>
C18H32O16
> <MOLECULAR_WEIGHT>
504.4371
> <EXACT_MASS>
504.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
46.66184476588132
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-3.34
> <JCHEM_LOGP>
-6.299670609333333
> <ALOGPS_LOGS>
0.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.28179400830435
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.789191443306349
> <JCHEM_PKA_STRONGEST_BASIC>
-3.455826194264321
> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995
> <JCHEM_REFRACTIVITY>
101.1874
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.80e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011880
> <GENERIC_NAME>
Umbelliferose
$$$$