Showing NP-Card for sesuvioside F (NP0040564)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:41:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sesuvioside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sesuvioside F belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. sesuvioside F is found in Sesuvium portulacastrum. sesuvioside F was first documented in 2011 (Disadee, W., et al.). Based on a literature review very few articles have been published on Sesuvioside F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0040564 (sesuvioside F)
Mrv1652306212100413D
103108 0 0 0 0 999 V2000
-3.6869 2.2624 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 60 1 0 0 0 0
M END
3D MOL for NP0040564 (sesuvioside F)
RDKit 3D
103108 0 0 0 0 0 0 0 0999 V2000
-3.6869 2.2624 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
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46 91 1 1
52 99 1 1
50 97 1 6
51 98 1 0
1 58 1 0
1 59 1 0
1 60 1 0
M END
3D SDF for NP0040564 (sesuvioside F)
Mrv1652306212100413D
103108 0 0 0 0 999 V2000
-3.6869 2.2624 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2523 -4.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 0.0137 -3.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -0.3796 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 -1.6833 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -2.1008 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -3.1756 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 -3.5896 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 -4.6144 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 -5.0937 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 -6.1129 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -6.7707 2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 -4.5084 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -4.8696 4.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -4.9554 5.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -3.5093 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 -2.9928 3.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -3.0407 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -1.9853 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -1.5462 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.4796 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 -0.4602 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 0.7226 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5404 1.1433 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 2.3227 1.1495 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9837 2.6171 1.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4282 1.6446 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 0.6001 1.9511 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5024 1.0419 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 1.5223 2.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6041 2.0316 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 0.4120 3.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1904 0.9079 4.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.1916 4.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4301 -1.3519 4.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 -0.5859 2.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9665 -1.7121 2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 3.5030 0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8000 3.8439 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 3.1458 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8759 4.2185 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 1.8230 -0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8272 1.6390 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 0.4474 -2.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4518 -0.5867 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -1.8122 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7895 -2.5576 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 -1.5519 -2.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2390 -1.1641 -1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -0.4333 -3.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0779 -0.8620 -4.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 0.8070 -2.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9888 1.7576 -3.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -2.5956 -3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -2.2113 -4.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -0.9171 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -0.5649 -6.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 3.1994 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 2.0286 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 2.4131 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 0.3080 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -5.0107 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8669 -6.0859 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -7.2265 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 -7.5745 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -5.9848 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 -4.6850 6.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 -4.2632 5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 -3.5194 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 0.5282 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 2.1147 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 3.5851 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 2.6624 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 0.2360 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 2.3779 3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2415 2.4508 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 1.2271 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 2.8076 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 -0.3783 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0877 0.2148 5.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 0.5181 4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 -2.1015 4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -0.9268 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5485 -1.3480 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 4.3978 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 4.4686 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 3.0863 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 3.9543 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 1.9480 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.1865 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 -2.4438 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 -2.8521 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -1.9534 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 -3.4683 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 -2.4746 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 -0.7968 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 -0.1617 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -0.0521 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 1.2807 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.4995 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -3.6086 -3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 -2.9126 -5.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 0.3653 -6.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
18 8 2 0 0 0 0
29 30 1 0 0 0 0
8 9 1 0 0 0 0
30 32 1 0 0 0 0
9 10 2 0 0 0 0
28 27 1 0 0 0 0
10 13 1 0 0 0 0
13 16 2 0 0 0 0
16 18 1 0 0 0 0
5 4 1 0 0 0 0
23 42 1 0 0 0 0
4 3 2 0 0 0 0
42 40 1 0 0 0 0
3 56 1 0 0 0 0
40 38 1 0 0 0 0
56 55 2 0 0 0 0
38 25 1 0 0 0 0
55 54 1 0 0 0 0
54 5 2 0 0 0 0
6 5 1 0 0 0 0
25 24 1 0 0 0 0
56 57 1 0 0 0 0
24 23 1 0 0 0 0
19 20 2 0 0 0 0
38 39 1 0 0 0 0
16 17 1 0 0 0 0
10 11 1 0 0 0 0
40 41 1 0 0 0 0
13 14 1 0 0 0 0
21 22 1 0 0 0 0
42 43 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
26 27 1 0 0 0 0
34 35 1 0 0 0 0
32 34 1 0 0 0 0
34 36 1 0 0 0 0
8 7 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
21 6 2 0 0 0 0
6 7 1 0 0 0 0
48 50 1 0 0 0 0
50 52 1 0 0 0 0
52 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 48 1 0 0 0 0
44 43 1 0 0 0 0
50 51 1 0 0 0 0
36 28 1 0 0 0 0
3 2 1 0 0 0 0
28 29 1 0 0 0 0
2 1 1 0 0 0 0
32 33 1 0 0 0 0
36 37 1 0 0 0 0
30 31 1 0 0 0 0
25 26 1 0 0 0 0
23 22 1 0 0 0 0
48 49 1 0 0 0 0
46 47 1 0 0 0 0
52 53 1 0 0 0 0
37 84 1 0 0 0 0
33 80 1 0 0 0 0
32 79 1 6 0 0 0
28 74 1 6 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
30 75 1 1 0 0 0
36 83 1 1 0 0 0
34 81 1 1 0 0 0
35 82 1 0 0 0 0
39 86 1 0 0 0 0
23 70 1 1 0 0 0
38 85 1 1 0 0 0
40 87 1 1 0 0 0
41 88 1 0 0 0 0
42 89 1 6 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
25 71 1 1 0 0 0
9 62 1 0 0 0 0
4 61 1 0 0 0 0
55102 1 0 0 0 0
54101 1 0 0 0 0
57103 1 0 0 0 0
17 69 1 0 0 0 0
12 63 1 0 0 0 0
12 64 1 0 0 0 0
12 65 1 0 0 0 0
15 66 1 0 0 0 0
15 67 1 0 0 0 0
15 68 1 0 0 0 0
53100 1 0 0 0 0
49 96 1 0 0 0 0
48 95 1 6 0 0 0
44 90 1 6 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
46 91 1 1 0 0 0
52 99 1 1 0 0 0
50 97 1 6 0 0 0
51 98 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040564
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C36H46O21/c1-11-20(38)25(43)28(46)34(52-11)51-10-18-22(40)27(45)33(57-35-29(47)26(44)21(39)12(2)53-35)36(55-18)56-32-24(42)19-16(9-17(49-4)31(50-5)23(19)41)54-30(32)13-6-7-14(37)15(8-13)48-3/h6-9,11-12,18,20-22,25-29,33-41,43-47H,10H2,1-5H3/t11-,12-,18+,20-,21-,22-,25+,26+,27-,28+,29+,33+,34+,35-,36-/m0/s1
> <INCHI_KEY>
KCJZEPJOCWUXNC-NLQRFKTFSA-N
> <FORMULA>
C36H46O21
> <MOLECULAR_WEIGHT>
814.743
> <EXACT_MASS>
814.253158501
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
77.74813124628906
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
0.20
> <JCHEM_LOGP>
-1.4585698076666658
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.043757230204129
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.707608975811631
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489828974862624
> <JCHEM_POLAR_SURFACE_AREA>
311.66999999999996
> <JCHEM_REFRACTIVITY>
186.44250000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.55e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040564 (sesuvioside F)
RDKit 3D
103108 0 0 0 0 0 0 0 0999 V2000
-3.6869 2.2624 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 1.2523 -4.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 0.0137 -3.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -0.3796 -2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 -1.6833 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 -2.1008 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -3.1756 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6501 -3.5896 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5066 -4.6144 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 -5.0937 2.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 -6.1129 2.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -6.7707 2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 -4.5084 3.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -4.8696 4.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -4.9554 5.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 -3.5093 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 -2.9928 3.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 -3.0407 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -1.9853 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -1.5462 1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.4796 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 -0.4602 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 0.7226 -0.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5404 1.1433 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 2.3227 1.1495 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9837 2.6171 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 1.6446 2.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 0.6001 1.9511 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5024 1.0419 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 1.5223 2.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6041 2.0316 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 0.4120 3.7119 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1904 0.9079 4.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.1916 4.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4301 -1.3519 4.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 -0.5859 2.9235 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9665 -1.7121 2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 3.5030 0.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8000 3.8439 -0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 3.1458 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8759 4.2185 -1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 1.8230 -0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8272 1.6390 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 0.4474 -2.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4518 -0.5867 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -1.8122 -1.7153 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7895 -2.5576 -2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 -1.5519 -2.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2390 -1.1641 -1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -0.4333 -3.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0779 -0.8620 -4.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 0.8070 -2.9157 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9888 1.7576 -3.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3431 -2.5956 -3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -2.2113 -4.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -0.9171 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -0.5649 -6.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 3.1994 -3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 2.0286 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 2.4131 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 0.3080 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -5.0107 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8669 -6.0859 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -7.2265 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 -7.5745 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -5.9848 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 -4.6850 6.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3416 -4.2632 5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 -3.5194 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 0.5282 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 2.1147 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 3.5851 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 2.6624 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 0.2360 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 2.3779 3.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2415 2.4508 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 1.2271 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 2.8076 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1359 -0.3783 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0877 0.2148 5.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 0.5181 4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 -2.1015 4.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3384 -0.9268 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5485 -1.3480 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 4.3978 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 4.4686 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 3.0863 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 3.9543 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 1.9480 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.1865 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2042 -2.4438 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0133 -2.8521 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -1.9534 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 -3.4683 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 -2.4746 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 -0.7968 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 -0.1617 -4.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -0.0521 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 1.2807 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.4995 -3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 -3.6086 -3.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 -2.9126 -5.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7782 0.3653 -6.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
18 8 2 0
29 30 1 0
8 9 1 0
30 32 1 0
9 10 2 0
28 27 1 0
10 13 1 0
13 16 2 0
16 18 1 0
5 4 1 0
23 42 1 0
4 3 2 0
42 40 1 0
3 56 1 0
40 38 1 0
56 55 2 0
38 25 1 0
55 54 1 0
54 5 2 0
6 5 1 0
25 24 1 0
56 57 1 0
24 23 1 0
19 20 2 0
38 39 1 0
16 17 1 0
10 11 1 0
40 41 1 0
13 14 1 0
21 22 1 0
42 43 1 0
11 12 1 0
14 15 1 0
26 27 1 0
34 35 1 0
32 34 1 0
34 36 1 0
8 7 1 0
18 19 1 0
19 21 1 0
21 6 2 0
6 7 1 0
48 50 1 0
50 52 1 0
52 44 1 0
44 45 1 0
45 46 1 0
46 48 1 0
44 43 1 0
50 51 1 0
36 28 1 0
3 2 1 0
28 29 1 0
2 1 1 0
32 33 1 0
36 37 1 0
30 31 1 0
25 26 1 0
23 22 1 0
48 49 1 0
46 47 1 0
52 53 1 0
37 84 1 0
33 80 1 0
32 79 1 6
28 74 1 6
31 76 1 0
31 77 1 0
31 78 1 0
30 75 1 1
36 83 1 1
34 81 1 1
35 82 1 0
39 86 1 0
23 70 1 1
38 85 1 1
40 87 1 1
41 88 1 0
42 89 1 6
26 72 1 0
26 73 1 0
25 71 1 1
9 62 1 0
4 61 1 0
55102 1 0
54101 1 0
57103 1 0
17 69 1 0
12 63 1 0
12 64 1 0
12 65 1 0
15 66 1 0
15 67 1 0
15 68 1 0
53100 1 0
49 96 1 0
48 95 1 6
44 90 1 6
47 92 1 0
47 93 1 0
47 94 1 0
46 91 1 1
52 99 1 1
50 97 1 6
51 98 1 0
1 58 1 0
1 59 1 0
1 60 1 0
M END
PDB for NP0040564 (sesuvioside F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.687 2.262 -3.285 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.712 1.252 -4.290 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.255 0.014 -3.918 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.910 -0.380 -2.625 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.441 -1.683 -2.377 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.078 -2.101 -1.010 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.818 -3.176 -0.561 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.650 -3.590 0.735 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.507 -4.614 1.161 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.448 -5.094 2.473 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.223 -6.113 2.955 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.097 -6.771 2.047 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.528 -4.508 3.357 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.357 -4.870 4.675 0.00 0.00 O+0 HETATM 15 C UNK 0 -3.574 -4.955 5.417 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.645 -3.509 2.907 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.755 -2.993 3.813 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.702 -3.041 1.593 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.808 -1.985 1.064 0.00 0.00 C+0 HETATM 20 O UNK 0 0.142 -1.546 1.700 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.112 -1.480 -0.309 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.362 -0.460 -0.879 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.230 0.723 -0.079 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.540 1.143 0.333 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.540 2.323 1.149 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.984 2.617 1.588 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.428 1.645 2.544 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.191 0.600 1.951 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.502 1.042 1.567 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.281 1.522 2.676 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.604 2.032 2.113 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.505 0.412 3.712 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.190 0.908 4.865 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.162 -0.192 4.140 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.430 -1.352 4.952 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.322 -0.586 2.924 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.966 -1.712 2.287 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.962 3.503 0.363 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.800 3.844 -0.752 0.00 0.00 O+0 HETATM 40 C UNK 0 0.423 3.146 -0.163 0.00 0.00 C+0 HETATM 41 O UNK 0 0.876 4.218 -1.011 0.00 0.00 O+0 HETATM 42 C UNK 0 0.437 1.823 -0.950 0.00 0.00 C+0 HETATM 43 O UNK 0 1.827 1.639 -1.298 0.00 0.00 O+0 HETATM 44 C UNK 0 2.134 0.447 -2.039 0.00 0.00 C+0 HETATM 45 O UNK 0 2.452 -0.587 -1.114 0.00 0.00 O+0 HETATM 46 C UNK 0 2.903 -1.812 -1.715 0.00 0.00 C+0 HETATM 47 C UNK 0 1.790 -2.558 -2.444 0.00 0.00 C+0 HETATM 48 C UNK 0 4.160 -1.552 -2.567 0.00 0.00 C+0 HETATM 49 O UNK 0 5.239 -1.164 -1.697 0.00 0.00 O+0 HETATM 50 C UNK 0 3.942 -0.433 -3.589 0.00 0.00 C+0 HETATM 51 O UNK 0 3.078 -0.862 -4.648 0.00 0.00 O+0 HETATM 52 C UNK 0 3.354 0.807 -2.916 0.00 0.00 C+0 HETATM 53 O UNK 0 2.989 1.758 -3.935 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.343 -2.596 -3.437 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.695 -2.211 -4.731 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.146 -0.917 -4.956 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.486 -0.565 -6.234 0.00 0.00 O+0 HETATM 58 H UNK 0 -4.014 3.199 -3.745 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.383 2.029 -2.473 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.671 2.413 -2.908 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.001 0.308 -1.790 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.215 -5.011 0.441 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.867 -6.086 1.677 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.540 -7.226 1.221 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.601 -7.574 2.592 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.943 -5.985 5.419 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.347 -4.685 6.454 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.342 -4.263 5.055 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.861 -3.519 4.629 0.00 0.00 H+0 HETATM 70 H UNK 0 0.410 0.528 0.788 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.931 2.115 2.039 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.018 3.585 2.099 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.669 2.662 0.733 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.709 0.236 1.038 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.772 2.378 3.138 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.242 2.451 2.898 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.150 1.227 1.608 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.423 2.808 1.361 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.136 -0.378 3.286 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.088 0.215 5.548 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.619 0.518 4.775 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.468 -2.102 4.322 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.338 -0.927 3.261 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.548 -1.348 1.590 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.907 4.398 0.994 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.262 4.469 -1.283 0.00 0.00 H+0 HETATM 87 H UNK 0 1.130 3.086 0.674 0.00 0.00 H+0 HETATM 88 H UNK 0 1.773 3.954 -1.295 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.115 1.948 -1.891 0.00 0.00 H+0 HETATM 90 H UNK 0 1.281 0.187 -2.675 0.00 0.00 H+0 HETATM 91 H UNK 0 3.204 -2.444 -0.870 0.00 0.00 H+0 HETATM 92 H UNK 0 1.013 -2.852 -1.732 0.00 0.00 H+0 HETATM 93 H UNK 0 1.295 -1.953 -3.207 0.00 0.00 H+0 HETATM 94 H UNK 0 2.172 -3.468 -2.916 0.00 0.00 H+0 HETATM 95 H UNK 0 4.465 -2.475 -3.073 0.00 0.00 H+0 HETATM 96 H UNK 0 4.843 -0.797 -0.883 0.00 0.00 H+0 HETATM 97 H UNK 0 4.895 -0.162 -4.059 0.00 0.00 H+0 HETATM 98 H UNK 0 2.897 -0.052 -5.168 0.00 0.00 H+0 HETATM 99 H UNK 0 4.123 1.281 -2.293 0.00 0.00 H+0 HETATM 100 H UNK 0 2.563 2.499 -3.467 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.987 -3.609 -3.263 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.618 -2.913 -5.556 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.778 0.365 -6.169 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 3 1 CONECT 3 4 56 2 CONECT 4 5 3 61 CONECT 5 4 54 6 CONECT 6 5 21 7 CONECT 7 8 6 CONECT 8 18 9 7 CONECT 9 8 10 62 CONECT 10 9 13 11 CONECT 11 10 12 CONECT 12 11 63 64 65 CONECT 13 10 16 14 CONECT 14 13 15 CONECT 15 14 66 67 68 CONECT 16 13 18 17 CONECT 17 16 69 CONECT 18 8 16 19 CONECT 19 20 18 21 CONECT 20 19 CONECT 21 22 19 6 CONECT 22 21 23 CONECT 23 42 24 22 70 CONECT 24 25 23 CONECT 25 38 24 26 71 CONECT 26 27 25 72 73 CONECT 27 28 26 CONECT 28 27 36 29 74 CONECT 29 30 28 CONECT 30 29 32 31 75 CONECT 31 30 76 77 78 CONECT 32 30 34 33 79 CONECT 33 32 80 CONECT 34 35 32 36 81 CONECT 35 34 82 CONECT 36 34 28 37 83 CONECT 37 36 84 CONECT 38 40 25 39 85 CONECT 39 38 86 CONECT 40 42 38 41 87 CONECT 41 40 88 CONECT 42 23 40 43 89 CONECT 43 42 44 CONECT 44 52 45 43 90 CONECT 45 44 46 CONECT 46 45 48 47 91 CONECT 47 46 92 93 94 CONECT 48 50 46 49 95 CONECT 49 48 96 CONECT 50 48 52 51 97 CONECT 51 50 98 CONECT 52 50 44 53 99 CONECT 53 52 100 CONECT 54 55 5 101 CONECT 55 56 54 102 CONECT 56 3 55 57 CONECT 57 56 103 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 4 CONECT 62 9 CONECT 63 12 CONECT 64 12 CONECT 65 12 CONECT 66 15 CONECT 67 15 CONECT 68 15 CONECT 69 17 CONECT 70 23 CONECT 71 25 CONECT 72 26 CONECT 73 26 CONECT 74 28 CONECT 75 30 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 33 CONECT 81 34 CONECT 82 35 CONECT 83 36 CONECT 84 37 CONECT 85 38 CONECT 86 39 CONECT 87 40 CONECT 88 41 CONECT 89 42 CONECT 90 44 CONECT 91 46 CONECT 92 47 CONECT 93 47 CONECT 94 47 CONECT 95 48 CONECT 96 49 CONECT 97 50 CONECT 98 51 CONECT 99 52 CONECT 100 53 CONECT 101 54 CONECT 102 55 CONECT 103 57 MASTER 0 0 0 0 0 0 0 0 103 0 216 0 END SMILES for NP0040564 (sesuvioside F)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2O[H] INCHI for NP0040564 (sesuvioside F)InChI=1S/C36H46O21/c1-11-20(38)25(43)28(46)34(52-11)51-10-18-22(40)27(45)33(57-35-29(47)26(44)21(39)12(2)53-35)36(55-18)56-32-24(42)19-16(9-17(49-4)31(50-5)23(19)41)54-30(32)13-6-7-14(37)15(8-13)48-3/h6-9,11-12,18,20-22,25-29,33-41,43-47H,10H2,1-5H3/t11-,12-,18+,20-,21-,22-,25+,26+,27-,28+,29+,33+,34+,35-,36-/m0/s1 3D Structure for NP0040564 (sesuvioside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H46O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 814.7430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 814.25316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O1)C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C36H46O21/c1-11-20(38)25(43)28(46)34(52-11)51-10-18-22(40)27(45)33(57-35-29(47)26(44)21(39)12(2)53-35)36(55-18)56-32-24(42)19-16(9-17(49-4)31(50-5)23(19)41)54-30(32)13-6-7-14(37)15(8-13)48-3/h6-9,11-12,18,20-22,25-29,33-41,43-47H,10H2,1-5H3/t11-,12-,18+,20-,21-,22-,25+,26+,27-,28+,29+,33+,34+,35-,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KCJZEPJOCWUXNC-NLQRFKTFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Flavonoid-3-O-glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53376005 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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