Showing NP-Card for Cathedulin 5 (NP0059558)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 04:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 04:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0059558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cathedulin 5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cathedulin 5 is found in Catha edulis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0059558 (Cathedulin 5)
Mrv1652304282206472D
84 91 0 0 1 0 999 V2000
0.5608 -0.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -1.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4545 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0059558 (Cathedulin 5)
RDKit 3D
148155 0 0 0 0 0 0 0 0999 V2000
-5.2218 3.6328 -4.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
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34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
32 21 1 0
21 22 1 6
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 31 2 0
31 30 1 0
30 29 2 0
29 28 1 0
28 27 2 0
21 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 1 0
14 17 1 1
17 18 1 0
18 19 1 0
18 20 2 0
47 75 1 0
75 76 1 0
75 77 1 1
82 3 1 0
10 9 1 0
65 74 1 0
55 60 1 0
41 36 1 0
27 26 1 0
21 68 1 0
75 68 1 0
1 85 1 0
1 86 1 0
1 87 1 0
4 88 1 0
78142 1 0
81143 1 0
81144 1 0
81145 1 0
84146 1 0
84147 1 0
84148 1 0
9 89 1 6
74137 1 6
69133 1 6
72134 1 0
72135 1 0
72136 1 0
66130 1 0
66131 1 0
66132 1 0
64128 1 0
64129 1 0
59127 1 0
58126 1 0
57125 1 0
53121 1 6
54122 1 0
54123 1 0
54124 1 0
51117 1 6
52118 1 0
52119 1 0
52120 1 0
47116 1 6
42112 1 1
45113 1 0
45114 1 0
45115 1 0
32106 1 6
37107 1 0
38108 1 0
39109 1 0
40110 1 0
41111 1 0
22100 1 0
22101 1 0
31105 1 0
29104 1 0
28103 1 0
27102 1 0
10 90 1 6
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
16 96 1 0
19 97 1 0
19 98 1 0
19 99 1 0
76138 1 0
76139 1 0
76140 1 0
77141 1 0
M END
3D SDF for NP0059558 (Cathedulin 5)
Mrv1652304282206472D
84 91 0 0 1 0 999 V2000
0.5608 -0.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7432 -1.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0846 -1.6814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6865 -1.0797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4004 -0.2656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4545 -0.0352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5463 0.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0684 1.3627 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8596 1.0809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0312 0.2714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0400 0.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 1.1987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 -1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9746 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0191 0.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 2.1049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9965 3.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1372 3.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 1.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4017 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 1.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4513 2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 1.4760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3934 2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 1.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 -0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4546 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 -1.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -1.5198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -1.0769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3428 -0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 1.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 -0.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 -0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 1.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9800 2.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4004 2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5532 -2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6294 -3.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4345 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 -3.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -2.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -3.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -2.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 -2.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -1.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 -2.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -3.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -3.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -4.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 -4.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 -5.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 -5.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6635 -4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 -3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -5.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -5.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -6.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -7.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -6.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 -6.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -1.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7162 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -2.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5422 -2.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 6 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
14 19 1 0 0 0 0
9 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
8 24 1 6 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 6 0 0 0
29 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
35 36 2 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
2 41 1 0 0 0 0
41 42 1 0 0 0 0
6 42 1 1 0 0 0
41 43 1 6 0 0 0
7 44 1 6 0 0 0
7 45 1 0 0 0 0
5 46 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
4 56 1 1 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
3 66 1 1 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
69 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 1 0 0 0 0
71 79 1 0 0 0 0
79 80 1 0 0 0 0
1 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0059558
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@]34O[C@@]2(C)COC(=O)C2=CC=CN=C2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@]3(COC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C(C)(C)OC(C)=O)[C@]4(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C59H64N2O23/c1-29-30(2)49(65)80-46-44(77-31(3)62)48(81-51(67)34-18-14-13-15-19-34)58(28-76-50(66)35-20-16-22-60-26-35)47(82-54(70)55(6,7)83-33(5)64)43(79-52(68)36-24-38(72-10)42(74-12)39(25-36)73-11)40-45(78-32(4)63)59(58,57(46,9)71)84-56(40,8)27-75-53(69)37-21-17-23-61-41(29)37/h13-26,29-30,40,43-48,71H,27-28H2,1-12H3/t29-,30-,40-,43+,44-,45?,46-,47+,48+,56-,57-,58-,59+/m0/s1
> <INCHI_KEY>
QLSLPDXKDKRAGO-QGYJASIZSA-N
> <FORMULA>
C59H64N2O23
> <MOLECULAR_WEIGHT>
1169.152
> <EXACT_MASS>
1168.389986329
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
114.53983316286896
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3R,13S,14S,17S,18R,19S,20S,21S,22R,23S,24S,25S)-18,24-bis(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(3,4,5-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
4.854265678666668
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735275626863544
> <JCHEM_PKA_STRONGEST_BASIC>
3.3340337391673684
> <JCHEM_POLAR_SURFACE_AREA>
319.63000000000005
> <JCHEM_REFRACTIVITY>
282.1017
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.78e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,13S,14S,17S,18R,19S,20S,21S,22R,23S,24S,25S)-18,24-bis(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(3,4,5-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0059558 (Cathedulin 5)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 1.047 -1.366 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.387 -2.724 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.158 -3.139 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.281 -2.015 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.747 -0.496 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.848 -0.066 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.020 1.483 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.128 2.544 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.605 2.018 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.925 0.507 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.808 0.265 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.496 1.128 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -6.715 2.238 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -6.706 0.217 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.622 -1.321 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.913 -2.161 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.286 -1.465 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.369 0.073 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.079 0.914 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.081 3.929 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.969 5.780 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.860 7.233 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.256 7.239 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 1.105 3.542 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.660 3.794 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 2.617 5.417 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 4.216 3.551 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.576 5.144 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.570 2.755 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.334 4.190 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.486 1.479 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 7.634 2.506 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 9.097 2.025 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.412 0.518 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.264 -0.509 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.801 -0.028 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.449 -1.588 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 7.589 -2.745 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 5.503 -2.837 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 3.967 -3.124 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.828 -2.010 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.507 -0.398 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 2.666 -3.640 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 2.319 2.295 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.507 0.755 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.468 -0.429 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.965 1.060 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.507 1.148 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.654 -0.124 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.770 2.686 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.528 3.597 0.000 0.00 0.00 C+0 HETATM 52 N UNK 0 -3.696 5.127 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 -5.106 5.748 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.347 4.837 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.180 3.306 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.073 -3.125 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.766 -4.302 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.908 -5.857 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.411 -5.424 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.702 -7.038 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.971 -5.296 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -7.949 -6.310 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.357 -5.167 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -10.970 -5.296 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.093 -3.571 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 0.720 -4.714 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.821 -6.532 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 2.224 -7.320 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.616 -7.601 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.063 -9.038 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.030 -10.236 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.551 -9.997 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.105 -8.560 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.138 -7.362 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.470 -9.474 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.809 -10.359 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.230 -11.519 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.090 -13.119 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.149 -11.616 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 1.340 -12.187 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.276 -1.980 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.337 -3.289 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.427 -4.326 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.012 -4.755 0.000 0.00 0.00 C+0 CONECT 1 2 6 81 CONECT 2 1 3 41 CONECT 3 2 4 66 CONECT 4 3 5 56 CONECT 5 4 6 10 46 CONECT 6 5 1 7 42 CONECT 7 6 8 44 45 CONECT 8 7 9 24 CONECT 9 8 10 20 CONECT 10 9 5 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 19 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 14 CONECT 20 9 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 8 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 2 42 43 CONECT 42 41 6 CONECT 43 41 CONECT 44 7 CONECT 45 7 CONECT 46 5 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 4 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 62 CONECT 60 59 CONECT 61 59 CONECT 62 59 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 3 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 CONECT 70 69 71 CONECT 71 70 72 79 CONECT 72 71 73 77 CONECT 73 72 74 75 CONECT 74 73 69 CONECT 75 73 76 CONECT 76 75 CONECT 77 72 78 CONECT 78 77 CONECT 79 71 80 CONECT 80 79 CONECT 81 1 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 MASTER 0 0 0 0 0 0 0 0 84 0 182 0 END SMILES for NP0059558 (Cathedulin 5)COC1=CC(=CC(OC)=C1OC)C(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@]34O[C@@]2(C)COC(=O)C2=CC=CN=C2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@]3(COC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C(C)(C)OC(C)=O)[C@]4(C)O INCHI for NP0059558 (Cathedulin 5)InChI=1S/C59H64N2O23/c1-29-30(2)49(65)80-46-44(77-31(3)62)48(81-51(67)34-18-14-13-15-19-34)58(28-76-50(66)35-20-16-22-60-26-35)47(82-54(70)55(6,7)83-33(5)64)43(79-52(68)36-24-38(72-10)42(74-12)39(25-36)73-11)40-45(78-32(4)63)59(58,57(46,9)71)84-56(40,8)27-75-53(69)37-21-17-23-61-41(29)37/h13-26,29-30,40,43-48,71H,27-28H2,1-12H3/t29-,30-,40-,43+,44-,45?,46-,47+,48+,56-,57-,58-,59+/m0/s1 3D Structure for NP0059558 (Cathedulin 5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H64N2O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1169.1520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1168.38999 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3R,13S,14S,17S,18R,19S,20S,21S,22R,23S,24S,25S)-18,24-bis(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(3,4,5-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3R,13S,14S,17S,18R,19S,20S,21S,22R,23S,24S,25S)-18,24-bis(acetyloxy)-21-{[2-(acetyloxy)-2-methylpropanoyl]oxy}-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(3,4,5-trimethoxybenzoyloxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl pyridine-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=CC(OC)=C1OC)C(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@]34O[C@@]2(C)COC(=O)C2=CC=CN=C2[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CC=C2)[C@]3(COC(=O)C2=CN=CC=C2)[C@@H]1OC(=O)C(C)(C)OC(C)=O)[C@]4(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H64N2O23/c1-29-30(2)49(65)80-46-44(77-31(3)62)48(81-51(67)34-18-14-13-15-19-34)58(28-76-50(66)35-20-16-22-60-26-35)47(82-54(70)55(6,7)83-33(5)64)43(79-52(68)36-24-38(72-10)42(74-12)39(25-36)73-11)40-45(78-32(4)63)59(58,57(46,9)71)84-56(40,8)27-75-53(69)37-21-17-23-61-41(29)37/h13-26,29-30,40,43-48,71H,27-28H2,1-12H3/t29-,30-,40-,43+,44-,45?,46-,47+,48+,56-,57-,58-,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QLSLPDXKDKRAGO-QGYJASIZSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
