Showing NP-Card for Allium schoenoprasum Anthocyanin-flavonol 3''-acetate (NP0048191)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:52:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:52:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0048191 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Allium schoenoprasum Anthocyanin-flavonol 3''-acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone, also known as g-THC CPD, belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 3'-geranyl-2',3,4,4'-tetrahydroxychalcone is considered to be a flavonoid lipid molecule. 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone has been detected, but not quantified in, fruits. This could make 3'-geranyl-2',3,4,4'-tetrahydroxychalcone a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate)
Mrv0541 05061308192D
95104 0 0 0 0 999 V2000
-8.5737 -2.4750 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -7.4250 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -6.6000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 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
5.7158 -4.9500 0.0000 C 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
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 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
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4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0013 -2.8875 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
-1.4289 0.8250 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
6.4302 -5.3625 0.0000 O 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
-7.8592 -3.7125 0.0000 O 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
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-3.5724 -6.1875 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
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7.1447 -4.1250 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
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37 28 2 0 0 0 0
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94 58 1 0 0 0 0
95 54 1 0 0 0 0
95 56 1 0 0 0 0
M CHG 1 87 1
M END
3D SDF for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate)
Mrv0541 05061308192D
95104 0 0 0 0 999 V2000
-8.5737 -2.4750 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -7.4250 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -6.6000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 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
5.7158 -4.9500 0.0000 C 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
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -2.8875 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
-5.7158 -6.6000 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
-9.2881 -6.1875 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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0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -5.3625 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
2.1434 -3.7125 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
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2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 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
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0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 O 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
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95 54 1 0 0 0 0
95 56 1 0 0 0 0
M CHG 1 87 1
M END
> <DATABASE_ID>
NP0048191
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1
> <INCHI_KEY>
HBUWQFVZPZYYDU-UHFFFAOYSA-O
> <FORMULA>
C59H61O36
> <MOLECULAR_WEIGHT>
1346.094
> <EXACT_MASS>
1345.294253344
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
126.86633186169638
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.36
> <JCHEM_LOGP>
-5.032655504096476
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.385444086710376
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383980665616064
> <JCHEM_PKA_STRONGEST_BASIC>
8.194744729841442
> <JCHEM_POLAR_SURFACE_AREA>
573.3900000000003
> <JCHEM_REFRACTIVITY>
313.1939999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.16e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.671 -5.390 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.671 -10.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.004 -9.240 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -14.671 -11.550 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -14.671 -6.930 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -18.672 -12.320 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -16.004 -7.700 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -5.335 4.620 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 -13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+1 HETATM 88 O UNK 0 -10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 CONECT 1 18 CONECT 2 5 19 CONECT 3 6 19 CONECT 4 7 20 CONECT 5 2 21 CONECT 6 3 21 CONECT 7 4 25 CONECT 8 20 27 CONECT 9 22 26 CONECT 10 22 29 CONECT 11 23 28 CONECT 12 23 30 CONECT 13 24 31 CONECT 14 35 36 CONECT 15 32 60 CONECT 16 33 61 CONECT 17 34 83 CONECT 18 1 62 84 CONECT 19 2 3 49 CONECT 20 4 8 48 CONECT 21 5 6 63 CONECT 22 9 10 64 CONECT 23 11 12 85 CONECT 24 13 26 29 CONECT 25 7 27 65 CONECT 26 9 24 66 CONECT 27 8 25 67 CONECT 28 11 37 68 CONECT 29 10 24 86 CONECT 30 12 37 87 CONECT 31 13 48 88 CONECT 32 15 38 89 CONECT 33 16 39 90 CONECT 34 17 40 91 CONECT 35 14 69 83 CONECT 36 14 70 92 CONECT 37 28 30 41 CONECT 38 32 42 71 CONECT 39 33 43 72 CONECT 40 34 50 73 CONECT 41 37 51 74 CONECT 42 38 46 75 CONECT 43 39 54 76 CONECT 44 45 52 77 CONECT 45 44 53 78 CONECT 46 42 56 79 CONECT 47 50 57 80 CONECT 48 20 31 86 CONECT 49 19 51 87 CONECT 50 40 47 84 CONECT 51 41 49 93 CONECT 52 44 55 94 CONECT 53 45 58 92 CONECT 54 43 59 95 CONECT 55 52 81 82 CONECT 56 46 89 95 CONECT 57 47 88 91 CONECT 58 53 85 94 CONECT 59 54 90 93 CONECT 60 15 CONECT 61 16 CONECT 62 18 CONECT 63 21 CONECT 64 22 CONECT 65 25 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 35 CONECT 70 36 CONECT 71 38 CONECT 72 39 CONECT 73 40 CONECT 74 41 CONECT 75 42 CONECT 76 43 CONECT 77 44 CONECT 78 45 CONECT 79 46 CONECT 80 47 CONECT 81 55 CONECT 82 55 CONECT 83 17 35 CONECT 84 18 50 CONECT 85 23 58 CONECT 86 29 48 CONECT 87 30 49 CONECT 88 31 57 CONECT 89 32 56 CONECT 90 33 59 CONECT 91 34 57 CONECT 92 36 53 CONECT 93 51 59 CONECT 94 52 58 CONECT 95 54 56 MASTER 0 0 0 0 0 0 0 0 95 0 208 0 END SMILES for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate)CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O INCHI for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate)InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1 3D Structure for NP0048191 (Allium schoenoprasum Anthocyanin-flavonol 3''-acetate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H61O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1346.0940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1345.29425 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HBUWQFVZPZYYDU-UHFFFAOYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Linear 1,3-diarylpropanoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Chalcones and dihydrochalcones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 3-prenylated chalcones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0035255 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB013915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9916894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11742190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
