Mrv0541 02241212192D
45 49 0 0 0 0 999 V2000
-3.2411 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 0.2652 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-1.8121 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 0.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6700 0.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -0.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3313 2.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -3.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3832 -3.8598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3313 -3.4473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 -2.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3832 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3832 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -3.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -8.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -8.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 -8.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -8.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -9.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -5.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -4.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
4 18 1 0 0 0 0
9 28 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
12 21 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 1 0 0 0
25 24 1 0 0 0 0
24 31 1 6 0 0 0
25 26 1 0 0 0 0
25 32 1 1 0 0 0
26 27 1 0 0 0 0
26 29 1 6 0 0 0
27 28 1 1 0 0 0
30 45 1 0 0 0 0
33 34 2 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
34 39 1 0 0 0 0
33 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB001589
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/m1/s1
> <INCHI_KEY>
CPESTIBYQUOXSA-LHRGPQAGSA-O
> <FORMULA>
C30H27O15
> <MOLECULAR_WEIGHT>
627.5264
> <EXACT_MASS>
627.134995194
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
61.07287704152896
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
3.231899999999999
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.288909534904704
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.365985583394704
> <JCHEM_PKA_STRONGEST_BASIC>
-3.95430753631397
> <JCHEM_POLAR_SURFACE_AREA>
260.2
> <JCHEM_REFRACTIVITY>
161.7679
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001589
> <GENERIC_NAME>
Delphinidin 3-caffeoylglucoside
$$$$