Showing NP-Card for (-)-Jasnudifloside L (NP0072978)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 18:14:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 18:14:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0072978 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Jasnudifloside L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (-)-Jasnudifloside L is found in Jasminum nudiflorum. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0072978 ((-)-Jasnudifloside L)
Mrv1652304282220142D
78 83 0 0 1 0 999 V2000
-2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8109 -6.6724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1 78 1 1 0 0 0
M END
3D MOL for NP0072978 ((-)-Jasnudifloside L)
RDKit 3D
152157 0 0 0 0 0 0 0 0999 V2000
2.3686 -6.5799 -2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -5.6286 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
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68 69 1 0
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70 71 1 0
70 72 1 0
72 73 1 0
61 60 1 0
60 59 1 0
59 54 2 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
24 19 1 0
31 30 1 0
45 36 1 0
54 53 1 0
15 6 1 0
72 63 1 0
23 96 1 0
23 97 1 0
23 98 1 0
18 95 1 0
4 83 1 1
6 84 1 6
8 85 1 1
9 86 1 0
9 87 1 0
10 88 1 0
11 89 1 6
12 90 1 0
13 91 1 1
14 92 1 0
15 93 1 1
16 94 1 0
2 82 1 0
1 79 1 0
1 80 1 0
1 81 1 0
24 99 1 6
25100 1 0
25101 1 0
29102 1 0
29103 1 0
30104 1 6
77149 1 6
78150 1 0
78151 1 0
78152 1 0
48125 1 6
47123 1 0
47124 1 0
31105 1 6
32106 1 1
33107 1 0
33108 1 0
33109 1 0
34110 1 0
34111 1 0
36112 1 1
38113 1 1
39114 1 0
39115 1 0
40116 1 0
41117 1 6
42118 1 0
43119 1 1
44120 1 0
45121 1 6
46122 1 0
52126 1 0
52127 1 0
53128 1 6
75145 1 0
76146 1 0
76147 1 0
76148 1 0
61133 1 1
63134 1 1
65135 1 1
66136 1 0
66137 1 0
67138 1 0
68139 1 6
69140 1 0
70141 1 1
71142 1 0
72143 1 1
73144 1 0
59132 1 0
58129 1 0
58130 1 0
58131 1 0
M END
3D SDF for NP0072978 ((-)-Jasnudifloside L)
Mrv1652304282220142D
78 83 0 0 1 0 999 V2000
-2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8109 -6.6724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5559 -7.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7309 -7.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 -6.6724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6914 -6.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -6.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 -7.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -6.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -7.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1479 -8.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 -8.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -8.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -8.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5895 -9.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -9.9846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9872 -9.7297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6003 -10.2817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4288 -11.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6442 -11.3436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0311 -10.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -12.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -12.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 -11.6407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 -10.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 -8.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -8.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -7.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 -7.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -6.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -5.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -5.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 -5.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -8.1245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7053 -8.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 -9.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -10.2993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0342 -10.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -11.1392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1835 -11.8066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0040 -11.7204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3396 -10.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1600 -10.8805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -12.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -12.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -11.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -11.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -8.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 -6.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 -5.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -5.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1647 -5.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7231 -4.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 -4.2937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1209 -4.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9055 -4.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0770 -3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 -3.2318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6793 -3.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6354 -2.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4201 -2.1698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0332 -2.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8178 -2.4669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9893 -1.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3762 -1.1079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5916 -1.3629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9785 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5477 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7739 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4309 -3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2155 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9493 -5.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 -6.3201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 -6.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -7.0117 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 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
20 22 1 1 0 0 0
22 23 1 0 0 0 0
19 24 1 6 0 0 0
18 25 1 1 0 0 0
17 26 1 6 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
10 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
3 34 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 1 0 0 0
41 44 1 6 0 0 0
40 45 1 1 0 0 0
39 46 1 6 0 0 0
46 47 1 0 0 0 0
34 48 1 1 0 0 0
2 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
54 53 1 6 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
58 62 1 1 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
67 70 1 6 0 0 0
66 71 1 1 0 0 0
65 72 1 6 0 0 0
72 73 1 0 0 0 0
55 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
1 78 1 1 0 0 0
M END
> <DATABASE_ID>
NP0072978
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H]1[C@@H](C)[C@H](C[C@H]1[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C[C@@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-53)76-50/h7-8,17-20,23-26,29-32,35-43,46-53,56-64H,9-16H2,1-6H3/b21-7+,22-8+/t19-,20-,23+,24+,25-,26+,29+,30-,31-,32-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1
> <INCHI_KEY>
IVSNJPCWTDNKHQ-VQPIRZMCSA-N
> <FORMULA>
C50H74O28
> <MOLECULAR_WEIGHT>
1123.114
> <EXACT_MASS>
1122.436661743
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
111.62169194279403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3E,4R)-3-ethylidene-4-(2-{[(1S,2R,3R,4S)-3-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-2-methyl-4-[(2S)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl]cyclopentyl]oxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-3.533863550000004
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.198959228960115
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75381212019748
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483799871248435
> <JCHEM_POLAR_SURFACE_AREA>
421.8000000000001
> <JCHEM_REFRACTIVITY>
256.76460000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R,5E,6S)-5-ethylidene-4-(2-{[(1S,2R,3R,4S)-3-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)methyl]-2-methyl-4-[(2S)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl]cyclopentyl]oxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0072978 ((-)-Jasnudifloside L)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.247 -12.455 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.771 -13.920 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.231 -13.920 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.755 -12.455 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.291 -11.979 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.146 -13.010 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.466 -14.516 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 1.319 -12.534 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.463 -13.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.143 -15.071 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.678 -15.547 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.853 -15.386 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.287 -16.101 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 2.967 -17.607 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4.112 -18.638 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.576 -18.162 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.721 -19.193 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.400 -20.699 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.936 -21.175 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 3.791 -20.144 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 4.616 -22.681 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 5.760 -23.712 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 7.545 -21.729 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 8.185 -18.717 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.896 -16.656 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 4.752 -15.625 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.072 -14.119 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.928 -13.088 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.248 -11.582 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 3.103 -10.552 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 5.712 -11.106 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 6.033 -9.600 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.676 -15.166 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.050 -16.573 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.955 -17.818 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.329 -19.225 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.797 -19.386 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.171 -20.793 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.076 -22.039 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.607 -21.878 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.234 -20.471 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.765 -20.310 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.513 -23.124 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.450 -23.446 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.639 -20.954 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.013 -22.361 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.208 -15.005 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.712 -11.979 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -7.032 -10.473 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.496 -9.997 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.641 -11.028 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.817 -8.491 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.281 -8.015 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.426 -9.045 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.890 -8.569 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -13.210 -7.063 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -12.066 -6.033 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.601 -6.508 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.457 -5.478 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.992 -5.954 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -12.386 -4.526 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -13.851 -4.050 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -14.995 -5.081 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -16.460 -4.605 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -16.780 -3.099 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -15.636 -2.068 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -14.171 -2.544 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -13.027 -1.514 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -15.956 -0.562 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -18.245 -2.623 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -17.604 -5.635 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -19.069 -5.160 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -11.105 -10.552 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.200 -11.798 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -12.250 -11.582 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -11.930 -13.088 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 CONECT 1 2 5 78 CONECT 2 1 3 49 CONECT 3 2 4 34 CONECT 4 3 5 CONECT 5 4 1 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 29 CONECT 11 10 12 14 CONECT 12 11 13 CONECT 13 12 CONECT 14 11 15 27 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 26 CONECT 18 17 19 25 CONECT 19 18 20 24 CONECT 20 19 21 22 CONECT 21 20 16 CONECT 22 20 23 CONECT 23 22 CONECT 24 19 CONECT 25 18 CONECT 26 17 CONECT 27 14 28 CONECT 28 27 29 CONECT 29 28 10 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 CONECT 34 3 35 48 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 41 37 43 CONECT 43 42 CONECT 44 41 CONECT 45 40 CONECT 46 39 47 CONECT 47 46 CONECT 48 34 CONECT 49 2 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 59 CONECT 55 54 56 74 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 62 CONECT 59 58 54 60 CONECT 60 59 61 CONECT 61 60 CONECT 62 58 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 72 CONECT 66 65 67 71 CONECT 67 66 68 70 CONECT 68 67 63 69 CONECT 69 68 CONECT 70 67 CONECT 71 66 CONECT 72 65 73 CONECT 73 72 CONECT 74 55 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 1 MASTER 0 0 0 0 0 0 0 0 78 0 166 0 END SMILES for NP0072978 ((-)-Jasnudifloside L)COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H]1[C@@H](C)[C@H](C[C@H]1[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C[C@@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC INCHI for NP0072978 ((-)-Jasnudifloside L)InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-53)76-50/h7-8,17-20,23-26,29-32,35-43,46-53,56-64H,9-16H2,1-6H3/b21-7+,22-8+/t19-,20-,23+,24+,25-,26+,29+,30-,31-,32-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1 3D Structure for NP0072978 ((-)-Jasnudifloside L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H74O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.1140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.43666 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S,3E,4R)-3-ethylidene-4-(2-{[(1S,2R,3R,4S)-3-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)methyl]-2-methyl-4-[(2S)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl]cyclopentyl]oxy}-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (4R,5E,6S)-5-ethylidene-4-(2-{[(1S,2R,3R,4S)-3-[({2-[(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetyl}oxy)methyl]-2-methyl-4-[(2S)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl]cyclopentyl]oxy}-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OC[C@H]1[C@@H](C)[C@H](C[C@H]1[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C[C@@H]1\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-53)76-50/h7-8,17-20,23-26,29-32,35-43,46-53,56-64H,9-16H2,1-6H3/b21-7+,22-8+/t19-,20-,23+,24+,25-,26+,29+,30-,31-,32-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46+,47+,48-,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IVSNJPCWTDNKHQ-VQPIRZMCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
