Showing NP-Card for (7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside (NP0352227)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-04 19:50:13 UTC | |||||||||||||||
| Updated at | 2026-02-04 20:00:52 UTC | |||||||||||||||
| NP-MRD ID | NP0352227 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/5339 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside | |||||||||||||||
| Description | (7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside was first documented in 2020 (PMID: 32991171). | |||||||||||||||
| Structure |  MOL for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)
Mrv2104 03052317042D
38 40 0 0 1 0 999 V2000
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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -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 1 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 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 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
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 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
5.0013 -7.8375 0.0000 C 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
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 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
1.4289 -7.4250 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
0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 1 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
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 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
5.0013 -0.4125 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
5.7158 0.8250 0.0000 C 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 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 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
14 22 2 0 0 0 0
9 22 1 0 0 0 0
23 7 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 5 1 0 0 0 0
27 28 1 6 0 0 0
2 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
31 38 1 0 0 0 0
M END
3D MOL for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)3D SDF for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)
Mrv2104 03052317042D
38 40 0 0 1 0 999 V2000
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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -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 1 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 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 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
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 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
5.0013 -7.8375 0.0000 C 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
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 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
1.4289 -7.4250 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
0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 1 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
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 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
5.0013 -0.4125 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
5.7158 0.8250 0.0000 C 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 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 1 0 0 0 0
5 4 1 1 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
14 22 2 0 0 0 0
9 22 1 0 0 0 0
23 7 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 5 1 0 0 0 0
27 28 1 6 0 0 0
2 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
31 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352227
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H](OC2=C(O)C=CC(\C=C\C=C\C(O)=O)=C2)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c27-16-8-5-15(11-18(16)29)7-10-22(32)36-13-20-23(33)24(34)25(35)26(38-20)37-19-12-14(6-9-17(19)28)3-1-2-4-21(30)31/h1-12,20,23-29,33-35H,13H2,(H,30,31)/b3-1+,4-2+,10-7+/t20-,23-,24+,25-,26-/m1/s1
> <INCHI_KEY>
HKYSQGVTVICFIV-XFONGWJASA-N
> <FORMULA>
C26H26O12
> <MOLECULAR_WEIGHT>
530.482
> <EXACT_MASS>
530.142426277
$$$$
3D-SDF for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)PDB for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)HEADER PROTEIN 05-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-MAR-23 0 HETATM 1 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 1.334 -16.170 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.669 1.540 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 14.670 2.310 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 29 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 27 CONECT 6 5 7 CONECT 7 6 8 23 CONECT 8 7 9 CONECT 9 8 10 22 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 22 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 14 9 CONECT 23 7 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 5 28 CONECT 28 27 CONECT 29 2 30 CONECT 30 29 31 CONECT 31 30 32 38 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 31 MASTER 0 0 0 0 0 0 0 0 38 0 80 0 END 3D PDB for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)SMILES for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H](OC2=C(O)C=CC(\C=C\C=C\C(O)=O)=C2)[C@H](O)[C@H]1O INCHI for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)InChI=1S/C26H26O12/c27-16-8-5-15(11-18(16)29)7-10-22(32)36-13-20-23(33)24(34)25(35)26(38-20)37-19-12-14(6-9-17(19)28)3-1-2-4-21(30)31/h1-12,20,23-29,33-35H,13H2,(H,30,31)/b3-1+,4-2+,10-7+/t20-,23-,24+,25-,26-/m1/s1 Structure for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside)
3D Structure for NP0352227 ((7E,9E)-3-Hydroxyavenalumic acid-3-O-[6′-O-(E)-caffeoyl]-β-d-glucopyranoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C26H26O12 | |||||||||||||||
| Average Mass | 530.4820 Da | |||||||||||||||
| Monoisotopic Mass | 530.14243 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H](OC2=C(O)C=CC(\C=C\C=C\C(O)=O)=C2)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C26H26O12/c27-16-8-5-15(11-18(16)29)7-10-22(32)36-13-20-23(33)24(34)25(35)26(38-20)37-19-12-14(6-9-17(19)28)3-1-2-4-21(30)31/h1-12,20,23-29,33-35H,13H2,(H,30,31)/b3-1+,4-2+,10-7+/t20-,23-,24+,25-,26-/m1/s1 | |||||||||||||||
| InChI Key | HKYSQGVTVICFIV-XFONGWJASA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| Species | ||||||||||||||||
| Species of Origin |
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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 | ||||||||||||||||
| General References | ||||||||||||||||
