Mrv0541 02241223362D
56 60 0 0 0 0 999 V2000
-0.0415 2.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 1.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 2.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -2.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 -1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -2.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 -2.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 -2.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 -3.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -4.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 -0.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 -1.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2573 -2.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 -1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -2.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 0.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3097 0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 0.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2573 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7795 2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 3.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 4.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -2.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 -3.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -3.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -2.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 -0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4591 -0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2425 2.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 2.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 3.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 3.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 2.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5035 2.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 3.6941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 0.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6382 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 -1.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 51 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 55 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 46 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 47 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005665
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2
> <INCHI_KEY>
FLUADVWHMHPUCG-UHFFFAOYSA-N
> <FORMULA>
C30H52O26
> <MOLECULAR_WEIGHT>
828.7183
> <EXACT_MASS>
828.274681836
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
78.8383040544567
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.73
> <JCHEM_LOGP>
-9.841341900666668
> <ALOGPS_LOGS>
-0.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.971733979279708
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57075100656541
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914922
> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001
> <JCHEM_REFRACTIVITY>
166.014
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005665
> <GENERIC_NAME>
Verbacose
$$$$