Showing NP-Card for Malvidin 3-sophoroside 5-glucoside (NP0338338)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2024-09-11 14:58:25 UTC | |||||||||||||||
| Updated at | 2024-09-11 14:58:26 UTC | |||||||||||||||
| NP-MRD ID | NP0338338 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Malvidin 3-sophoroside 5-glucoside | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0338338 (Malvidin 3-sophoroside 5-glucoside)
Mrv2104 05262317302D
57 62 0 0 0 0 999 V2000
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
14 5 1 0 0 0 0
14 13 1 0 0 0 0
15 6 2 0 0 0 0
15 13 1 0 0 0 0
16 3 1 0 0 0 0
17 4 2 0 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
22 16 2 0 0 0 0
22 17 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 11 1 0 0 0 0
31 18 2 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 30 1 0 0 0 0
35 32 1 0 0 0 0
36 8 1 0 0 0 0
37 9 1 0 0 0 0
38 10 1 0 0 0 0
39 12 1 0 0 0 0
40 22 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 25 1 0 0 0 0
44 26 1 0 0 0 0
45 27 1 0 0 0 0
46 28 1 0 0 0 0
47 29 1 0 0 0 0
48 30 1 0 0 0 0
49 1 1 0 0 0 0
49 16 1 0 0 0 0
50 2 1 0 0 0 0
50 17 1 0 0 0 0
51 14 2 0 0 0 0
51 31 1 0 0 0 0
52 15 1 0 0 0 0
52 33 1 0 0 0 0
53 18 1 0 0 0 0
53 35 1 0 0 0 0
54 19 1 0 0 0 0
54 33 1 0 0 0 0
55 20 1 0 0 0 0
55 34 1 0 0 0 0
56 21 1 0 0 0 0
56 35 1 0 0 0 0
57 32 1 0 0 0 0
57 34 1 0 0 0 0
M CHG 1 51 1
M END
3D SDF for NP0338338 (Malvidin 3-sophoroside 5-glucoside)
Mrv2104 05262317302D
57 62 0 0 0 0 999 V2000
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 3 2 0 0 0 0
11 4 1 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
14 5 1 0 0 0 0
14 13 1 0 0 0 0
15 6 2 0 0 0 0
15 13 1 0 0 0 0
16 3 1 0 0 0 0
17 4 2 0 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
22 16 2 0 0 0 0
22 17 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 11 1 0 0 0 0
31 18 2 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 30 1 0 0 0 0
35 32 1 0 0 0 0
36 8 1 0 0 0 0
37 9 1 0 0 0 0
38 10 1 0 0 0 0
39 12 1 0 0 0 0
40 22 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 25 1 0 0 0 0
44 26 1 0 0 0 0
45 27 1 0 0 0 0
46 28 1 0 0 0 0
47 29 1 0 0 0 0
48 30 1 0 0 0 0
49 1 1 0 0 0 0
49 16 1 0 0 0 0
50 2 1 0 0 0 0
50 17 1 0 0 0 0
51 14 2 0 0 0 0
51 31 1 0 0 0 0
52 15 1 0 0 0 0
52 33 1 0 0 0 0
53 18 1 0 0 0 0
53 35 1 0 0 0 0
54 19 1 0 0 0 0
54 33 1 0 0 0 0
55 20 1 0 0 0 0
55 34 1 0 0 0 0
56 21 1 0 0 0 0
56 35 1 0 0 0 0
57 32 1 0 0 0 0
57 34 1 0 0 0 0
M CHG 1 51 1
M END
> <DATABASE_ID>
NP0338338
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1
> <INCHI_IDENTIFIER>
InChI=1/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)40)31-18(7-13-14(51-31)5-12(39)6-15(13)52-33-29(47)26(44)23(41)19(8-36)54-33)53-35-32(28(46)25(43)21(10-38)56-35)57-34-30(48)27(45)24(42)20(9-37)55-34/h3-7,19-21,23-30,32-38,41-48H,8-10H2,1-2H3,(H-,39,40)/p+1
> <INCHI_KEY>
MUOOTWYWWLJAQU-UHFFFAOYNA-O
> <FORMULA>
C35H45O22
> <MOLECULAR_WEIGHT>
817.722
> <EXACT_MASS>
817.239699509
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
78.13967081109772
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_LOGP>
-4.614000000000002
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.875491699636034
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.642096153372048
> <JCHEM_PKA_STRONGEST_BASIC>
-3.64869226480195
> <JCHEM_POLAR_SURFACE_AREA>
349.9700000000001
> <JCHEM_REFRACTIVITY>
191.76070000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338338 (Malvidin 3-sophoroside 5-glucoside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 14.671 2.310 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.334 6.930 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 12.003 6.930 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 4.001 3.850 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 16.004 4.620 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.002 6.160 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 16.004 1.540 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 13.337 0.000 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 12.003 -2.310 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+1 HETATM 52 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 8.002 0.000 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 12.003 3.850 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 6.668 2.310 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 10.669 1.540 0.000 0.00 0.00 O+0 CONECT 1 49 CONECT 2 50 CONECT 3 11 16 CONECT 4 11 17 CONECT 5 12 14 CONECT 6 12 15 CONECT 7 13 18 CONECT 8 19 36 CONECT 9 20 37 CONECT 10 21 38 CONECT 11 3 4 31 CONECT 12 5 6 39 CONECT 13 7 14 15 CONECT 14 5 13 51 CONECT 15 6 13 52 CONECT 16 3 22 49 CONECT 17 4 22 50 CONECT 18 7 31 53 CONECT 19 8 23 54 CONECT 20 9 24 55 CONECT 21 10 25 56 CONECT 22 16 17 40 CONECT 23 19 26 41 CONECT 24 20 27 42 CONECT 25 21 28 43 CONECT 26 23 29 44 CONECT 27 24 30 45 CONECT 28 25 32 46 CONECT 29 26 33 47 CONECT 30 27 34 48 CONECT 31 11 18 51 CONECT 32 28 35 57 CONECT 33 29 52 54 CONECT 34 30 55 57 CONECT 35 32 53 56 CONECT 36 8 CONECT 37 9 CONECT 38 10 CONECT 39 12 CONECT 40 22 CONECT 41 23 CONECT 42 24 CONECT 43 25 CONECT 44 26 CONECT 45 27 CONECT 46 28 CONECT 47 29 CONECT 48 30 CONECT 49 1 16 CONECT 50 2 17 CONECT 51 14 31 CONECT 52 15 33 CONECT 53 18 35 CONECT 54 19 33 CONECT 55 20 34 CONECT 56 21 35 CONECT 57 32 34 MASTER 0 0 0 0 0 0 0 0 57 0 124 0 END SMILES for NP0338338 (Malvidin 3-sophoroside 5-glucoside)COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 INCHI for NP0338338 (Malvidin 3-sophoroside 5-glucoside)InChI=1/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)40)31-18(7-13-14(51-31)5-12(39)6-15(13)52-33-29(47)26(44)23(41)19(8-36)54-33)53-35-32(28(46)25(43)21(10-38)56-35)57-34-30(48)27(45)24(42)20(9-37)55-34/h3-7,19-21,23-30,32-38,41-48H,8-10H2,1-2H3,(H-,39,40)/p+1 3D Structure for NP0338338 (Malvidin 3-sophoroside 5-glucoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C35H45O22 | |||||||||||||||
| Average Mass | 817.7220 Da | |||||||||||||||
| Monoisotopic Mass | 817.23970 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 | |||||||||||||||
| InChI Identifier | InChI=1/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)40)31-18(7-13-14(51-31)5-12(39)6-15(13)52-33-29(47)26(44)23(41)19(8-36)54-33)53-35-32(28(46)25(43)21(10-38)56-35)57-34-30(48)27(45)24(42)20(9-37)55-34/h3-7,19-21,23-30,32-38,41-48H,8-10H2,1-2H3,(H-,39,40)/p+1 | |||||||||||||||
| InChI Key | MUOOTWYWWLJAQU-UHFFFAOYNA-O | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
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| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
