Showing NP-Card for Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside (NP0353279)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-19 20:49:16 UTC | |||||||||||||||
| Updated at | 2026-02-20 00:01:50 UTC | |||||||||||||||
| NP-MRD ID | NP0353279 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7731 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside | |||||||||||||||
| Description | Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside was first documented in 2020 (PMID: 32991171). | |||||||||||||||
| Structure |  MOL for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)
Mrv2104 03202318012D
59 64 0 0 1 0 999 V2000
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
-3.5724 1.2375 0.0000 C 0 0 1 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
-5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 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
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-2.1434 1.2375 0.0000 C 0 0 1 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
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-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 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 O 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 1 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
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
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 O 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 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
4.2868 -0.0000 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 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
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
2.1434 -1.2375 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
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
7 13 1 0 0 0 0
14 13 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 6 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
24 36 1 0 0 0 0
21 37 1 0 0 0 0
38 37 1 0 0 0 0
16 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
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40 44 2 0 0 0 0
44 45 1 0 0 0 0
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46 47 1 0 0 0 0
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48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
48 55 1 0 0 0 0
47 56 2 0 0 0 0
45 57 2 0 0 0 0
42 57 1 0 0 0 0
57 58 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
M END
3D MOL for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)3D SDF for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)
Mrv2104 03202318012D
59 64 0 0 1 0 999 V2000
-4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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
-3.5724 1.2375 0.0000 C 0 0 1 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
-5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0000 0.0000 C 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
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 1 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
-1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 2 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
-1.4289 -1.6500 0.0000 C 0 0 1 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 O 0 0 0 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
-2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 0.0000 C 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
-2.1434 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 2 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
-1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 1 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
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
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 O 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 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
4.2868 -0.0000 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 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
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
2.1434 -1.2375 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
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
2 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
7 13 1 0 0 0 0
14 13 1 0 0 0 0
5 14 1 0 0 0 0
14 15 1 6 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
24 23 1 6 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
24 36 1 0 0 0 0
21 37 1 0 0 0 0
38 37 1 0 0 0 0
16 38 1 0 0 0 0
38 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
40 44 2 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
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 2 0 0 0 0
48 55 1 0 0 0 0
47 56 2 0 0 0 0
45 57 2 0 0 0 0
42 57 1 0 0 0 0
57 58 1 0 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
M END
> <DATABASE_ID>
NP0353279
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C38H46O21/c1-14-27(43)34(54-16(3)40)33(49)36(53-14)52-13-25-29(45)31(47)35(59-37-32(48)30(46)28(44)24(57-37)12-51-15(2)39)38(58-25)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38+/m0/s1
> <INCHI_KEY>
VDOXHJGTLHZETG-PAWXPGGRSA-N
> <FORMULA>
C38H46O21
> <MOLECULAR_WEIGHT>
838.765
> <EXACT_MASS>
838.253158501
$$$$
3D-SDF for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)PDB for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)HEADER PROTEIN 20-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-MAR-23 0 HETATM 1 O UNK 0 -8.002 4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -6.668 3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.335 4.620 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -9.336 2.310 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -10.669 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.669 0.000 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -12.003 2.310 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.667 1.540 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.335 -0.000 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.336 2.310 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 12.003 2.310 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 14 CONECT 6 5 CONECT 7 2 8 13 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 CONECT 13 7 14 CONECT 14 13 5 15 CONECT 15 14 16 CONECT 16 15 17 38 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 22 37 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 36 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 24 CONECT 37 21 38 CONECT 38 37 16 39 CONECT 39 38 40 CONECT 40 39 41 44 CONECT 41 40 42 CONECT 42 41 43 57 CONECT 43 42 CONECT 44 40 45 CONECT 45 44 46 57 CONECT 46 45 47 CONECT 47 46 48 56 CONECT 48 47 49 55 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 CONECT 54 51 55 CONECT 55 54 48 CONECT 56 47 58 CONECT 57 45 42 58 CONECT 58 57 56 59 CONECT 59 58 MASTER 0 0 0 0 0 0 0 0 59 0 128 0 END 3D PDB for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)SMILES for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O INCHI for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)InChI=1S/C38H46O21/c1-14-27(43)34(54-16(3)40)33(49)36(53-14)52-13-25-29(45)31(47)35(59-37-32(48)30(46)28(44)24(57-37)12-51-15(2)39)38(58-25)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38+/m0/s1 Structure for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside)
3D Structure for NP0353279 (Acacetin-7-O-[6″″-O-acetyl-β-d-glucopyranosyl(1″″→2″)-3‴-O-acetyl-α-l-rhamnopyranosyl(1‴→6″)]-β-d-glucopyranoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C38H46O21 | |||||||||||||||
| Average Mass | 838.7650 Da | |||||||||||||||
| Monoisotopic Mass | 838.25316 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O | |||||||||||||||
| InChI Identifier | InChI=1S/C38H46O21/c1-14-27(43)34(54-16(3)40)33(49)36(53-14)52-13-25-29(45)31(47)35(59-37-32(48)30(46)28(44)24(57-37)12-51-15(2)39)38(58-25)55-19-9-20(41)26-21(42)11-22(56-23(26)10-19)17-5-7-18(50-4)8-6-17/h5-11,14,24-25,27-38,41,43-49H,12-13H2,1-4H3/t14-,24+,25+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38+/m0/s1 | |||||||||||||||
| InChI Key | VDOXHJGTLHZETG-PAWXPGGRSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| Species | ||||||||||||||||
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| 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 | ||||||||||||||||
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