Showing NP-Card for curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside (NP0339725)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:15:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:15:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339725 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside)
Mrv2104 05272301472D
60 64 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
-0.7145 -2.8875 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 -2.8875 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
-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 C 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
-0.7145 -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
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 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
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 O 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
-6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 0.0000 O 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
-7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 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
2.1434 -2.8875 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
2.8579 -1.6500 0.0000 C 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
4.2868 -1.6500 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
5.7158 -1.6500 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
5.0013 -2.8875 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
3.5724 -2.8875 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
6.4302 -2.8875 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
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 4 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
13 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
31 36 1 0 0 0 0
30 37 1 0 0 0 0
29 38 1 0 0 0 0
23 39 1 0 0 0 0
22 40 1 0 0 0 0
21 41 1 0 0 0 0
15 42 1 0 0 0 0
42 43 1 0 0 0 0
10 44 2 0 0 0 0
8 45 1 0 0 0 0
5 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 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
53 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
3 48 1 0 0 0 0
M END
3D SDF for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside)
Mrv2104 05272301472D
60 64 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 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
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
-0.7145 -2.8875 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 -2.8875 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
-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 C 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
-0.7145 -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
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 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
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 O 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
-6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 0.0000 O 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
-7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 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
2.1434 -2.8875 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
2.8579 -1.6500 0.0000 C 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
4.2868 -1.6500 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
5.7158 -1.6500 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
5.0013 -2.8875 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
3.5724 -2.8875 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
6.4302 -2.8875 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
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 4 0 0 0
11 10 1 4 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
13 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
31 36 1 0 0 0 0
30 37 1 0 0 0 0
29 38 1 0 0 0 0
23 39 1 0 0 0 0
22 40 1 0 0 0 0
21 41 1 0 0 0 0
15 42 1 0 0 0 0
42 43 1 0 0 0 0
10 44 2 0 0 0 0
8 45 1 0 0 0 0
5 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 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
53 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
3 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339725
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3
> <INCHI_KEY>
ONUWIQDGPDCVOI-UHFFFAOYNA-N
> <FORMULA>
C39H50O21
> <MOLECULAR_WEIGHT>
854.808
> <EXACT_MASS>
854.28445863
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
86.03313917533485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-7-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one
> <JCHEM_LOGP>
-2.5479324756666655
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.771357534273575
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.897577928768236
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014457548
> <JCHEM_POLAR_SURFACE_AREA>
333.67
> <JCHEM_REFRACTIVITY>
202.82840000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.335 -13.860 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.336 -14.630 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -14.670 -14.630 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -12.003 -16.170 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -8.002 -16.940 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -5.335 -18.480 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.667 -16.940 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 48 CONECT 4 3 5 CONECT 5 4 6 46 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 45 CONECT 9 8 10 CONECT 10 9 11 44 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 15 CONECT 15 14 16 42 CONECT 16 15 17 19 CONECT 17 16 18 CONECT 18 17 13 CONECT 19 16 20 CONECT 20 19 21 25 CONECT 21 20 22 41 CONECT 22 21 23 40 CONECT 23 22 24 39 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 33 CONECT 29 28 30 38 CONECT 30 29 31 37 CONECT 31 30 32 36 CONECT 32 31 33 34 CONECT 33 32 28 CONECT 34 32 35 CONECT 35 34 CONECT 36 31 CONECT 37 30 CONECT 38 29 CONECT 39 23 CONECT 40 22 CONECT 41 21 CONECT 42 15 43 CONECT 43 42 CONECT 44 10 CONECT 45 8 CONECT 46 5 47 CONECT 47 46 48 CONECT 48 47 49 3 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 59 CONECT 53 52 54 58 CONECT 54 53 55 57 CONECT 55 54 50 56 CONECT 56 55 CONECT 57 54 CONECT 58 53 CONECT 59 52 60 CONECT 60 59 MASTER 0 0 0 0 0 0 0 0 60 0 128 0 END SMILES for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside)COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O INCHI for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside)InChI=1/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3 3D Structure for NP0339725 (curcumin 4'-O-β-D-gentiobiosyl 4''-O-β-D-glucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C39H50O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 854.8080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 854.28446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxy-7-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxy-7-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(3-methoxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)hepta-1,4,6-trien-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(C=CC(O)=CC(=O)C=CC2=CC(OC)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ONUWIQDGPDCVOI-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
