Showing NP-Card for Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) (NP0054574)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside) is found in Agastache aurantiaca, Stachys macrantha, Stachys officinalis , Clinopodium vulgare, Glechoma hederacea , Salvia castanea , Salvia greggii, Salvia lineata and Salvia multicaulis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))
Mrv1652304282202532D
66 71 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
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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
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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 2 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
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0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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
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58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
45 64 1 1 0 0 0
44 65 1 6 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))
RDKit 3D
107112 0 0 0 0 0 0 0 0999 V2000
-7.4832 6.0686 0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 6.1750 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 6.5314 1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.1436 2.1621 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5413 2.5178 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5189 3.8350 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0568 4.8193 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.1989 4.6683 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5370 5.0921 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7190 3.6932 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
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48 47 1 0
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59 57 1 0
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53 99 1 0
11 73 1 6
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22 77 1 0
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25 79 1 0
27 80 1 0
28 81 1 0
51 97 1 6
52 98 1 0
49 95 1 6
50 96 1 0
M CHG 1 19 1
M END
3D SDF for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))
Mrv1652304282202532D
66 71 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
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0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 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 1 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 1 0 0 0
13 33 1 6 0 0 0
8 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
3 42 1 0 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 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
43 48 1 0 0 0 0
47 49 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
46 57 1 6 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
45 64 1 1 0 0 0
44 65 1 6 0 0 0
1 66 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054574
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28+,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
> <INCHI_KEY>
JJJMVXFRCMSVEA-PYTGNYKZSA-O
> <FORMULA>
C42H41O24
> <MOLECULAR_WEIGHT>
929.765
> <EXACT_MASS>
929.19822862
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
87.12614685544679
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4R,5S,6S)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
1.7143999999999984
> <ALOGPS_LOGS>
-3.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.5445374258887026
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.941248904450774
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9543075362887636
> <JCHEM_POLAR_SURFACE_AREA>
385.63
> <JCHEM_REFRACTIVITY>
220.94170000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4R,5S,6S)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))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 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -8.002 -12.320 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 66 CONECT 2 1 3 CONECT 3 2 4 42 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 34 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 CONECT 34 8 35 39 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 CONECT 41 37 CONECT 42 3 43 CONECT 43 42 44 48 CONECT 44 43 45 65 CONECT 45 44 46 64 CONECT 46 45 47 57 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 46 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 45 CONECT 65 44 CONECT 66 1 MASTER 0 0 0 0 0 0 0 0 66 0 142 0 END SMILES for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O INCHI for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28+,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 Structure for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside))
3D Structure for NP0054574 (Cyanidin 3-(6''-p-coumarylglucoside)-5-4''',6'''-dimalonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H41O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 929.7650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 929.19823 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4R,5S,6S)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4R,5S,6S)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H40O24/c43-19-5-1-17(2-6-19)3-8-31(51)59-15-27-34(54)35(55)37(57)41(64-27)63-26-12-21-24(61-39(26)18-4-7-22(45)23(46)9-18)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28+,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JJJMVXFRCMSVEA-PYTGNYKZSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
