Showing NP-Card for Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside) (NP0054542)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:51:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:51:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside) is found in Matthiola incana . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))
Mrv1652304282202512D
83 90 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 83 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))
RDKit 3D
140147 0 0 0 0 0 0 0 0999 V2000
7.5004 1.1497 -3.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
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76 77 1 0
5 78 2 0
78 79 1 0
79 80 1 0
80 81 1 0
79 82 2 0
82 83 1 0
82 3 1 0
76 11 1 0
70 14 1 0
45 17 1 0
52 46 1 0
67 61 1 0
43 19 1 0
37 22 1 0
1 84 1 0
1 85 1 0
1 86 1 0
4 87 1 0
6 88 1 0
7 89 1 0
11 90 1 6
12 91 1 1
14 92 1 6
15 93 1 6
18 94 1 0
22 95 1 6
24 96 1 1
25 97 1 0
25 98 1 0
29 99 1 0
29100 1 0
32101 1 0
33102 1 1
34103 1 0
35104 1 6
36105 1 0
37106 1 1
38107 1 0
39108 1 0
41109 1 0
42110 1 0
47111 1 0
48112 1 0
50113 1 0
51114 1 0
52115 1 0
54116 1 1
55117 1 0
55118 1 0
59119 1 0
60120 1 0
62121 1 0
63122 1 0
65123 1 0
66124 1 0
67125 1 0
68126 1 1
69127 1 0
70128 1 1
71129 1 0
73130 1 0
73131 1 0
74132 1 6
75133 1 0
76134 1 6
77135 1 0
78136 1 0
81137 1 0
81138 1 0
81139 1 0
83140 1 0
M CHG 1 44 1
M END
3D SDF for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))
Mrv1652304282202512D
83 90 0 0 1 0 999 V2000
-0.7145 -0.4125 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
0.0000 -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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 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
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 2 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 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 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
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 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
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 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
2.8579 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 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
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 1 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
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 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
-4.2868 -1.6500 0.0000 O 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
-5.7158 -2.4750 0.0000 C 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
-5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
15 31 1 6 0 0 0
14 32 1 6 0 0 0
13 33 1 6 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
34 39 1 0 0 0 0
37 40 1 1 0 0 0
36 41 1 1 0 0 0
35 42 1 1 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
47 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
50 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 0 0 0 0
8 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
58 63 1 0 0 0 0
61 64 1 0 0 0 0
3 65 1 0 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
66 71 1 0 0 0 0
70 72 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
69 80 1 6 0 0 0
68 81 1 1 0 0 0
67 82 1 6 0 0 0
1 83 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054542
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC4=CC5=C(O[C@@H]6O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)O[C@@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)OC[C@H](O)[C@@H]2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37-,38-,43-,45+,46+,47-,48+,49+,51-,52+,53+,54-,55+/m0/s1
> <INCHI_KEY>
QUOBCHCSNDAZER-OUIYEILISA-O
> <FORMULA>
C55H57O28
> <MOLECULAR_WEIGHT>
1166.032
> <EXACT_MASS>
1165.303087616
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
110.5822778909957
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6S)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.90
> <JCHEM_LOGP>
3.1744000000000003
> <ALOGPS_LOGS>
-4.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.658388195126878
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3242243047245505
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858606424404003
> <JCHEM_POLAR_SURFACE_AREA>
425.7100000000001
> <JCHEM_REFRACTIVITY>
284.3909999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6S)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))PDB for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 18.672 -7.700 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 20.005 -5.390 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 20.005 -2.310 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 21.339 -3.080 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 83 CONECT 2 1 3 CONECT 3 2 4 65 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 58 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 33 CONECT 14 13 15 32 CONECT 15 14 16 31 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 CONECT 31 15 CONECT 32 14 CONECT 33 13 34 CONECT 34 33 35 39 CONECT 35 34 36 42 CONECT 36 35 37 41 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 34 CONECT 40 37 CONECT 41 36 CONECT 42 35 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 56 CONECT 50 49 51 55 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 CONECT 55 50 CONECT 56 49 57 CONECT 57 56 CONECT 58 8 59 63 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 64 CONECT 62 61 63 CONECT 63 62 58 CONECT 64 61 CONECT 65 3 66 CONECT 66 65 67 71 CONECT 67 66 68 82 CONECT 68 67 69 81 CONECT 69 68 70 80 CONECT 70 69 71 72 CONECT 71 70 66 CONECT 72 70 73 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 69 CONECT 81 68 CONECT 82 67 CONECT 83 1 MASTER 0 0 0 0 0 0 0 0 83 0 180 0 END 3D PDB for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))SMILES for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))COC1=CC(\C=C\C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC4=CC5=C(O[C@@H]6O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)O[C@@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)OC[C@H](O)[C@@H]2O)=CC(OC)=C1O INCHI for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37-,38-,43-,45+,46+,47-,48+,49+,51-,52+,53+,54-,55+/m0/s1 Structure for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside))
3D Structure for NP0054542 (Pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H57O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1166.0320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1165.30309 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6S)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6S)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4R,5S,6S)-3-{[(2S,3S,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC4=CC5=C(O[C@@H]6O[C@@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C=C4)O[C@@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H]3O)OC[C@H](O)[C@@H]2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37-,38-,43-,45+,46+,47-,48+,49+,51-,52+,53+,54-,55+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QUOBCHCSNDAZER-OUIYEILISA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
