Showing NP-Card for 3''-O-acetylcolubrin (NP0029304)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:57:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3''-O-acetylcolubrin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3''-O-acetylcolubrin is found in Colubrina asiatica. 3''-O-acetylcolubrin was first documented in 2000 (Lee, S.-S., et al.). Based on a literature review very few articles have been published on 3''-O-Acetylcolubrin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029304 (3''-O-acetylcolubrin)
Mrv1652306192122573D
147155 0 0 0 0 999 V2000
9.9591 1.2860 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 0.3287 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -0.3327 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5923 0.3405 4.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -0.5918 4.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2109 0.0974 4.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7868 0.3543 3.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 1.7415 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3876 2.1753 3.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 3.5412 3.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7341 3.7761 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4840 5.1617 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 3.3166 1.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5508 3.4306 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.8810 1.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4948 1.5616 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -0.8390 5.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2407 -1.2459 3.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3013 0.5951 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 2.3315 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 1.2776 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3089 2.4717 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0029304 (3''-O-acetylcolubrin)
RDKit 3D
147155 0 0 0 0 0 0 0 0999 V2000
9.9591 1.2860 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 0.3287 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -0.3327 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5923 0.3405 4.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -0.5918 4.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2109 0.0974 4.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7868 0.3543 3.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 1.7415 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3876 2.1753 3.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 3.5412 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 3.7761 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4840 5.1617 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 3.3166 1.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5508 3.4306 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.8810 1.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4948 1.5616 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -0.8390 5.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9563 -0.1495 5.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -0.8880 5.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5956 -0.1202 5.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6464 1.2429 5.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -0.7667 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -1.7347 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.2459 3.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6903 -0.0573 2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -0.2587 1.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5490 -0.7779 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -0.9089 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 0.3932 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5687 1.3898 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9105 -2.0170 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -3.0647 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -1.2648 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 -1.1730 6.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3334 -1.1230 9.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -1.0476 6.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1984 -1.8073 6.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2200 1.2023 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6319 2.3085 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 -1.4659 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 1.0373 5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 2.3194 3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 3.8021 4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 4.1879 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 3.2244 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 5.2388 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 3.9899 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 2.9164 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 1.1900 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7773 0.6686 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6687 -1.6868 6.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 25 1 0
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34 35 1 1
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55 54 1 0
6 5 1 0
41 42 1 0
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41 43 1 1
68 65 1 0
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1 70 1 0
1 71 1 0
1 72 1 0
M END
3D SDF for NP0029304 (3''-O-acetylcolubrin)
Mrv1652306192122573D
147155 0 0 0 0 999 V2000
9.9591 1.2860 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 0.3287 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -0.3327 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.5832 -0.5918 4.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2109 0.0974 4.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7868 0.3543 3.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 1.7415 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3876 2.1753 3.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 3.5412 3.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7341 3.7761 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4840 5.1617 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 3.3166 1.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5508 3.4306 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.8810 1.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4948 1.5616 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -0.8390 5.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9563 -0.1495 5.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -0.8880 5.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5956 -0.1202 5.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6464 1.2429 5.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -0.7667 5.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4470 -1.7347 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.2459 3.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.6948 -0.9649 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5812 -2.0337 3.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -2.0170 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -3.0647 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -1.2648 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 -1.1730 6.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -1.9005 6.7745 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.3334 -1.1230 9.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -1.0476 6.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1984 -1.8073 6.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2200 1.2023 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8437 1.0390 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 2.3085 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 -1.4659 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 1.0373 5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 2.3194 3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 3.8021 4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8297 3.2244 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5264 1.1900 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 85 1 1 0 0 0
59138 1 6 0 0 0
22 88 1 0 0 0 0
22 89 1 0 0 0 0
45120 1 1 0 0 0
46121 1 0 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
27 92 1 0 0 0 0
27 93 1 0 0 0 0
26 91 1 6 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
31 99 1 6 0 0 0
32100 1 0 0 0 0
32101 1 0 0 0 0
36107 1 6 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
30 96 1 0 0 0 0
30 97 1 0 0 0 0
30 98 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
39112 1 1 0 0 0
52128 1 0 0 0 0
52129 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
58137 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
35106 1 0 0 0 0
40113 1 1 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
54130 1 0 0 0 0
54131 1 0 0 0 0
42114 1 0 0 0 0
42115 1 0 0 0 0
42116 1 0 0 0 0
43117 1 0 0 0 0
67145 1 0 0 0 0
8 75 1 1 0 0 0
11 78 1 6 0 0 0
12 79 1 0 0 0 0
13 80 1 6 0 0 0
14 81 1 0 0 0 0
15 82 1 6 0 0 0
16 83 1 0 0 0 0
10 76 1 0 0 0 0
10 77 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
62141 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029304
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]6([H])[C@@]7(OC([H])([H])[C@]54C7([H])[H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]6(O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-43-39(64-25(4)53)37(29(55)20-61-43)67-44-40(68-42-36(58)34(56)28(54)19-60-42)38(63-24(3)52)35(57)30(18-51)65-44/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1
> <INCHI_KEY>
VDDYTHKMSAIZGZ-VWKGKGBISA-N
> <FORMULA>
C50H78O19
> <MOLECULAR_WEIGHT>
983.155
> <EXACT_MASS>
982.513730292
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
105.81908244878281
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S)-3-(acetyloxy)-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl acetate
> <ALOGPS_LOGP>
2.10
> <JCHEM_LOGP>
1.7517716679999997
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.805651871951078
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.14498593942742
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811031603657128
> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995
> <JCHEM_REFRACTIVITY>
238.42930000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S)-3-(acetyloxy)-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029304 (3''-O-acetylcolubrin)
RDKit 3D
147155 0 0 0 0 0 0 0 0999 V2000
9.9591 1.2860 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 0.3287 2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2527 -0.3327 2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5923 0.3405 4.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -0.5918 4.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2109 0.0974 4.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7868 0.3543 3.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 1.7415 3.1676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3876 2.1753 3.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 3.5412 3.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 3.7761 2.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4840 5.1617 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 3.3166 1.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5508 3.4306 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 1.8810 1.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4948 1.5616 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 -0.8390 5.4622 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9563 -0.1495 5.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7963 -0.8880 5.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5956 -0.1202 5.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6464 1.2429 5.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -0.7667 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -1.7347 4.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -1.2459 3.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6903 -0.0573 2.5770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -0.2587 1.4727 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5490 -0.7779 1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5750 -0.9089 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 0.3932 0.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5687 1.3898 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 0.9160 -0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5236 2.1258 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.7660 -2.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7407 1.1969 -2.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6208 2.3844 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 0.0365 -1.2967 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0032 -0.6593 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7045 -1.1498 -2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 -0.0277 -3.3382 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3681 -0.3803 -4.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7877 0.1612 -5.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8426 -0.7454 -4.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9551 1.4701 -4.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0211 0.2773 -6.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9191 1.1352 -7.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1440 1.2754 -8.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6552 2.3314 -9.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1546 3.5955 -8.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7679 2.3100 -10.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 0.4905 -6.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 0.2444 -5.6551 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7219 1.4342 -4.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 0.5716 -3.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5247 -0.4926 -4.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 -0.7101 -5.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 1.0817 0.6756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0827 1.3368 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5626 2.2782 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -0.9649 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5812 -2.0337 3.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 -2.0170 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9414 -3.0647 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -1.2648 1.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6302 -1.1730 6.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8666 -1.9005 6.7745 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1733 -2.2902 8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3334 -1.1230 9.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -1.0476 6.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1984 -1.8073 6.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2200 1.2023 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8437 1.0390 3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6319 2.3085 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5676 -1.4659 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 1.0373 5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 2.3194 3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1885 3.8021 4.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 4.1879 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 3.2244 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 5.2388 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 3.9899 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 2.9164 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 1.1900 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7773 0.6686 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -1.7661 4.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -1.8917 5.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 -0.0613 6.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 1.4919 5.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 -1.3158 6.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -0.0226 4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 -2.0435 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -1.0092 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 -1.7674 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 -0.1482 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -1.2490 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 -1.7122 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 1.2599 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 2.4322 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3350 1.2624 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 0.1081 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 2.9910 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 2.4506 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 2.6496 -3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 1.0392 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 3.0627 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 3.0100 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 2.0655 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -0.7455 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 -1.5311 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 0.0155 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 -2.0198 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -1.4997 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 0.7473 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -1.4689 -4.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7715 -1.7740 -4.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8540 -0.3774 -4.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7383 -0.7559 -3.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8920 1.7224 -4.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0199 -0.7257 -6.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9989 0.7351 -6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 2.1213 -6.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8235 0.4067 -9.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1740 3.8112 -8.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5138 4.4382 -8.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1877 3.5431 -7.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3867 1.3793 -11.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1961 3.1368 -11.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8149 2.4133 -11.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 1.8700 -5.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4543 2.2264 -4.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -1.4484 -3.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -0.1448 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 0.5951 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 2.3315 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 1.2776 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 2.1152 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 2.4717 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.1998 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 -0.0305 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 -2.8669 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -4.0538 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 -3.0336 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7358 -2.8296 6.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0880 -2.8856 8.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 -2.8711 8.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4877 -0.6374 8.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 -0.1551 6.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6687 -1.6868 6.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
27 28 1 0
26 56 1 0
29 30 1 1
29 36 1 0
31 32 1 0
32 33 1 0
33 34 1 0
36 34 1 0
56 31 1 0
29 28 1 0
23 24 1 0
26 25 1 0
39 53 1 0
20 21 1 0
19 18 1 0
53 52 1 0
52 51 1 0
40 39 1 0
59 60 1 0
56 57 1 6
5 4 1 0
56 58 1 0
6 7 1 0
34 35 1 1
40 51 1 0
45 46 1 0
46 47 2 3
47 48 1 0
40 41 1 0
51 50 1 6
45 44 1 0
44 41 1 0
17 6 1 0
51 55 1 0
47 49 1 0
53 54 1 6
55 54 1 0
6 5 1 0
41 42 1 0
5 68 1 0
41 43 1 1
68 65 1 0
66 67 1 0
65 64 1 0
64 17 1 0
68 69 1 0
24 59 1 0
59 19 1 0
19 20 1 0
20 22 1 0
22 23 1 0
8 15 1 0
15 13 1 0
13 11 1 0
11 10 1 0
10 9 1 0
9 8 1 0
11 12 1 0
13 14 1 0
15 16 1 0
29 31 1 0
60 61 1 0
36 37 1 0
61 62 1 0
34 53 1 0
61 63 2 0
39 38 1 0
4 2 1 0
38 37 1 0
2 1 1 0
27 26 1 0
2 3 2 0
45 50 1 0
65 66 1 0
17 18 1 0
24 25 1 0
8 7 1 0
17 84 1 6
68146 1 1
69147 1 0
5 73 1 6
6 74 1 1
66143 1 0
66144 1 0
65142 1 6
21 87 1 0
24 90 1 6
20 86 1 1
19 85 1 1
59138 1 6
22 88 1 0
22 89 1 0
45120 1 1
46121 1 0
48122 1 0
48123 1 0
48124 1 0
49125 1 0
49126 1 0
49127 1 0
27 92 1 0
27 93 1 0
26 91 1 6
28 94 1 0
28 95 1 0
31 99 1 6
32100 1 0
32101 1 0
36107 1 6
38110 1 0
38111 1 0
37108 1 0
37109 1 0
30 96 1 0
30 97 1 0
30 98 1 0
33102 1 0
33103 1 0
39112 1 1
52128 1 0
52129 1 0
57132 1 0
57133 1 0
57134 1 0
58135 1 0
58136 1 0
58137 1 0
35104 1 0
35105 1 0
35106 1 0
40113 1 1
44118 1 0
44119 1 0
54130 1 0
54131 1 0
42114 1 0
42115 1 0
42116 1 0
43117 1 0
67145 1 0
8 75 1 1
11 78 1 6
12 79 1 0
13 80 1 6
14 81 1 0
15 82 1 6
16 83 1 0
10 76 1 0
10 77 1 0
62139 1 0
62140 1 0
62141 1 0
1 70 1 0
1 71 1 0
1 72 1 0
M END
PDB for NP0029304 (3''-O-acetylcolubrin)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 9.959 1.286 2.627 0.00 0.00 C+0 HETATM 2 C UNK 0 8.851 0.329 2.942 0.00 0.00 C+0 HETATM 3 O UNK 0 8.253 -0.333 2.103 0.00 0.00 O+0 HETATM 4 O UNK 0 8.592 0.341 4.277 0.00 0.00 O+0 HETATM 5 C UNK 0 7.583 -0.592 4.746 0.00 0.00 C+0 HETATM 6 C UNK 0 6.211 0.097 4.775 0.00 0.00 C+0 HETATM 7 O UNK 0 5.787 0.354 3.424 0.00 0.00 O+0 HETATM 8 C UNK 0 5.529 1.742 3.168 0.00 0.00 C+0 HETATM 9 O UNK 0 4.388 2.175 3.904 0.00 0.00 O+0 HETATM 10 C UNK 0 4.056 3.541 3.647 0.00 0.00 C+0 HETATM 11 C UNK 0 3.734 3.776 2.174 0.00 0.00 C+0 HETATM 12 O UNK 0 3.484 5.162 1.932 0.00 0.00 O+0 HETATM 13 C UNK 0 4.909 3.317 1.312 0.00 0.00 C+0 HETATM 14 O UNK 0 4.551 3.431 -0.075 0.00 0.00 O+0 HETATM 15 C UNK 0 5.304 1.881 1.649 0.00 0.00 C+0 HETATM 16 O UNK 0 6.495 1.562 0.907 0.00 0.00 O+0 HETATM 17 C UNK 0 5.197 -0.839 5.462 0.00 0.00 C+0 HETATM 18 O UNK 0 3.956 -0.150 5.575 0.00 0.00 O+0 HETATM 19 C UNK 0 2.796 -0.888 5.140 0.00 0.00 C+0 HETATM 20 C UNK 0 1.596 -0.120 5.700 0.00 0.00 C+0 HETATM 21 O UNK 0 1.646 1.243 5.247 0.00 0.00 O+0 HETATM 22 C UNK 0 0.278 -0.767 5.267 0.00 0.00 C+0 HETATM 23 O UNK 0 0.447 -1.735 4.224 0.00 0.00 O+0 HETATM 24 C UNK 0 1.241 -1.246 3.139 0.00 0.00 C+0 HETATM 25 O UNK 0 0.690 -0.057 2.577 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.198 -0.259 1.473 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.549 -0.778 1.962 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.575 -0.909 0.838 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.804 0.393 0.015 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.569 1.390 0.918 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.393 0.916 -0.453 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.524 2.126 -1.402 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.328 1.766 -2.656 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.741 1.197 -2.370 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.621 2.384 -1.892 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.633 0.037 -1.297 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.003 -0.659 -1.036 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.705 -1.150 -2.314 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.788 -0.028 -3.338 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.368 -0.380 -4.734 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.788 0.161 -5.009 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.843 -0.745 -4.366 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.955 1.470 -4.449 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.021 0.277 -6.518 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.919 1.135 -7.144 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.144 1.275 -8.626 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.655 2.331 -9.290 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.155 3.595 -8.648 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.768 2.310 -10.792 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.661 0.491 -6.987 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.293 0.244 -5.655 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.722 1.434 -4.873 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.382 0.572 -3.657 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.525 -0.493 -4.388 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.203 -0.710 -5.637 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.309 1.082 0.676 0.00 0.00 C+0 HETATM 57 C UNK 0 1.083 1.337 0.028 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.563 2.278 1.617 0.00 0.00 C+0 HETATM 59 C UNK 0 2.695 -0.965 3.598 0.00 0.00 C+0 HETATM 60 O UNK 0 3.581 -2.034 3.160 0.00 0.00 O+0 HETATM 61 C UNK 0 3.910 -2.017 1.839 0.00 0.00 C+0 HETATM 62 C UNK 0 4.941 -3.065 1.554 0.00 0.00 C+0 HETATM 63 O UNK 0 3.436 -1.265 1.002 0.00 0.00 O+0 HETATM 64 O UNK 0 5.630 -1.173 6.782 0.00 0.00 O+0 HETATM 65 C UNK 0 6.867 -1.901 6.774 0.00 0.00 C+0 HETATM 66 C UNK 0 7.173 -2.290 8.225 0.00 0.00 C+0 HETATM 67 O UNK 0 7.333 -1.123 9.029 0.00 0.00 O+0 HETATM 68 C UNK 0 7.988 -1.048 6.157 0.00 0.00 C+0 HETATM 69 O UNK 0 9.198 -1.807 6.074 0.00 0.00 O+0 HETATM 70 H UNK 0 10.220 1.202 1.568 0.00 0.00 H+0 HETATM 71 H UNK 0 10.844 1.039 3.219 0.00 0.00 H+0 HETATM 72 H UNK 0 9.632 2.309 2.830 0.00 0.00 H+0 HETATM 73 H UNK 0 7.568 -1.466 4.081 0.00 0.00 H+0 HETATM 74 H UNK 0 6.292 1.037 5.338 0.00 0.00 H+0 HETATM 75 H UNK 0 6.414 2.319 3.466 0.00 0.00 H+0 HETATM 76 H UNK 0 3.188 3.802 4.262 0.00 0.00 H+0 HETATM 77 H UNK 0 4.876 4.188 3.984 0.00 0.00 H+0 HETATM 78 H UNK 0 2.830 3.224 1.895 0.00 0.00 H+0 HETATM 79 H UNK 0 3.419 5.239 0.959 0.00 0.00 H+0 HETATM 80 H UNK 0 5.764 3.990 1.448 0.00 0.00 H+0 HETATM 81 H UNK 0 5.231 2.916 -0.557 0.00 0.00 H+0 HETATM 82 H UNK 0 4.526 1.190 1.306 0.00 0.00 H+0 HETATM 83 H UNK 0 6.777 0.669 1.208 0.00 0.00 H+0 HETATM 84 H UNK 0 5.087 -1.766 4.893 0.00 0.00 H+0 HETATM 85 H UNK 0 2.833 -1.892 5.583 0.00 0.00 H+0 HETATM 86 H UNK 0 1.646 -0.061 6.793 0.00 0.00 H+0 HETATM 87 H UNK 0 2.595 1.492 5.251 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.149 -1.316 6.113 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.463 -0.023 4.955 0.00 0.00 H+0 HETATM 90 H UNK 0 1.248 -2.043 2.388 0.00 0.00 H+0 HETATM 91 H UNK 0 0.238 -1.009 0.798 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.418 -1.767 2.417 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.926 -0.148 2.775 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.517 -1.249 1.286 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.242 -1.712 0.168 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.652 1.260 0.855 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.348 2.432 0.686 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.335 1.262 1.978 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.989 0.108 -1.086 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.959 2.991 -0.897 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.537 2.451 -1.747 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.400 2.650 -3.303 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.722 1.039 -3.205 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.853 3.063 -2.720 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.127 3.010 -1.149 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.569 2.066 -1.453 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.027 -0.746 -1.779 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.872 -1.531 -0.388 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.685 0.016 -0.510 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.175 -2.020 -2.716 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.712 -1.500 -2.059 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.416 0.747 -2.888 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.370 -1.469 -4.885 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.771 -1.774 -4.734 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.854 -0.377 -4.574 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.738 -0.756 -3.276 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.892 1.722 -4.534 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.020 -0.726 -6.966 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.999 0.735 -6.716 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.859 2.121 -6.673 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.824 0.407 -9.202 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.174 3.811 -8.986 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.514 4.438 -8.927 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.188 3.543 -7.557 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.387 1.379 -11.225 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.196 3.137 -11.226 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.815 2.413 -11.096 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.840 1.870 -5.356 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.454 2.226 -4.700 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.429 -1.448 -3.870 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.522 -0.145 -4.647 0.00 0.00 H+0 HETATM 132 H UNK 0 1.301 0.595 -0.749 0.00 0.00 H+0 HETATM 133 H UNK 0 1.149 2.332 -0.424 0.00 0.00 H+0 HETATM 134 H UNK 0 1.888 1.278 0.769 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.402 2.115 2.293 0.00 0.00 H+0 HETATM 136 H UNK 0 0.309 2.472 2.254 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.750 3.200 1.057 0.00 0.00 H+0 HETATM 138 H UNK 0 3.062 -0.031 3.159 0.00 0.00 H+0 HETATM 139 H UNK 0 5.841 -2.867 2.143 0.00 0.00 H+0 HETATM 140 H UNK 0 4.539 -4.054 1.786 0.00 0.00 H+0 HETATM 141 H UNK 0 5.206 -3.034 0.494 0.00 0.00 H+0 HETATM 142 H UNK 0 6.736 -2.830 6.204 0.00 0.00 H+0 HETATM 143 H UNK 0 8.088 -2.886 8.297 0.00 0.00 H+0 HETATM 144 H UNK 0 6.348 -2.871 8.651 0.00 0.00 H+0 HETATM 145 H UNK 0 6.488 -0.637 8.960 0.00 0.00 H+0 HETATM 146 H UNK 0 8.192 -0.155 6.763 0.00 0.00 H+0 HETATM 147 H UNK 0 9.669 -1.687 6.921 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 68 73 CONECT 6 7 17 5 74 CONECT 7 6 8 CONECT 8 15 9 7 75 CONECT 9 10 8 CONECT 10 11 9 76 77 CONECT 11 13 10 12 78 CONECT 12 11 79 CONECT 13 15 11 14 80 CONECT 14 13 81 CONECT 15 8 13 16 82 CONECT 16 15 83 CONECT 17 6 64 18 84 CONECT 18 19 17 CONECT 19 18 59 20 85 CONECT 20 21 19 22 86 CONECT 21 20 87 CONECT 22 20 23 88 89 CONECT 23 24 22 CONECT 24 23 59 25 90 CONECT 25 26 24 CONECT 26 56 25 27 91 CONECT 27 28 26 92 93 CONECT 28 27 29 94 95 CONECT 29 30 36 28 31 CONECT 30 29 96 97 98 CONECT 31 32 56 29 99 CONECT 32 31 33 100 101 CONECT 33 32 34 102 103 CONECT 34 33 36 35 53 CONECT 35 34 104 105 106 CONECT 36 29 34 37 107 CONECT 37 36 38 108 109 CONECT 38 39 37 110 111 CONECT 39 53 40 38 112 CONECT 40 39 51 41 113 CONECT 41 40 44 42 43 CONECT 42 41 114 115 116 CONECT 43 41 117 CONECT 44 45 41 118 119 CONECT 45 46 44 50 120 CONECT 46 45 47 121 CONECT 47 46 48 49 CONECT 48 47 122 123 124 CONECT 49 47 125 126 127 CONECT 50 51 45 CONECT 51 52 40 50 55 CONECT 52 53 51 128 129 CONECT 53 39 52 54 34 CONECT 54 53 55 130 131 CONECT 55 51 54 CONECT 56 26 31 57 58 CONECT 57 56 132 133 134 CONECT 58 56 135 136 137 CONECT 59 60 24 19 138 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 139 140 141 CONECT 63 61 CONECT 64 65 17 CONECT 65 68 64 66 142 CONECT 66 67 65 143 144 CONECT 67 66 145 CONECT 68 5 65 69 146 CONECT 69 68 147 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 5 CONECT 74 6 CONECT 75 8 CONECT 76 10 CONECT 77 10 CONECT 78 11 CONECT 79 12 CONECT 80 13 CONECT 81 14 CONECT 82 15 CONECT 83 16 CONECT 84 17 CONECT 85 19 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 22 CONECT 90 24 CONECT 91 26 CONECT 92 27 CONECT 93 27 CONECT 94 28 CONECT 95 28 CONECT 96 30 CONECT 97 30 CONECT 98 30 CONECT 99 31 CONECT 100 32 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 35 CONECT 105 35 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 40 CONECT 114 42 CONECT 115 42 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 48 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 49 CONECT 127 49 CONECT 128 52 CONECT 129 52 CONECT 130 54 CONECT 131 54 CONECT 132 57 CONECT 133 57 CONECT 134 57 CONECT 135 58 CONECT 136 58 CONECT 137 58 CONECT 138 59 CONECT 139 62 CONECT 140 62 CONECT 141 62 CONECT 142 65 CONECT 143 66 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 69 MASTER 0 0 0 0 0 0 0 0 147 0 310 0 END SMILES for NP0029304 (3''-O-acetylcolubrin)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]6([H])[C@@]7(OC([H])([H])[C@]54C7([H])[H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]6(O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H] INCHI for NP0029304 (3''-O-acetylcolubrin)InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-43-39(64-25(4)53)37(29(55)20-61-43)67-44-40(68-42-36(58)34(56)28(54)19-60-42)38(63-24(3)52)35(57)30(18-51)65-44/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1 3D Structure for NP0029304 (3''-O-acetylcolubrin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H78O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 983.1550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 982.51373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S)-3-(acetyloxy)-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5S)-3-(acetyloxy)-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]4([H])[C@]6([H])[C@@]7(OC([H])([H])[C@]54C7([H])[H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]6(O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-43-39(64-25(4)53)37(29(55)20-61-43)67-44-40(68-42-36(58)34(56)28(54)19-60-42)38(63-24(3)52)35(57)30(18-51)65-44/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VDDYTHKMSAIZGZ-VWKGKGBISA-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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | 10249031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21609784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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