Showing NP-Card for Indioside J (NP0036633)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:45:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Indioside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Indioside K belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Indioside J is found in Solanum violaceum. Indioside J was first documented in 2012 (Yen, C. -T., et al.). Based on a literature review very few articles have been published on Indioside K. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036633 (Indioside J)
Mrv1652306202121453D
144152 0 0 0 0 999 V2000
-8.4475 4.1325 -7.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 2.6326 -7.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5345 1.8615 -7.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2843 0.4558 -7.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6087 -0.1590 -6.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7166 0.2809 -5.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -0.8479 -4.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5120 -0.8098 -5.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5204 -0.6707 -6.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 0.3491 -4.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 0.0937 -5.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6701 0.8649 -3.9868 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8170 -0.2237 -3.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1389 0.0641 -1.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1992 1.2742 -2.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2338 1.3905 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 0.4197 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.6604 1.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0448 -0.4509 1.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8214 -0.2907 2.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 0.6022 2.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9660 -0.0685 1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 0.7482 1.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1091 -0.0056 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6998 -1.1147 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 1.1081 2.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8640 2.0028 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 2.0813 3.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4576 3.0785 4.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4621 4.4148 3.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0066 5.3345 4.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8491 4.8065 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8540 6.1090 2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2810 3.8003 2.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6278 4.0972 1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2272 2.3744 2.7955 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2714 2.2112 3.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.7690 3.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1737 1.8283 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 0.9930 3.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4091 1.8532 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 1.1997 5.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2926 1.6679 5.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.9450 6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3009 -0.1472 5.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 0.3766 7.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1497 0.1933 8.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 1.3292 7.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8263 0.8000 8.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 1.5541 6.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4163 0.7768 6.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -1.8144 1.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6881 -1.0421 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6962 -0.4448 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 1.4954 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 1.6616 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1439 0.1999 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9144 1.1310 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5911 4.8161 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7973 6.7608 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6472 3.8979 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6186 5.0531 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4389 1.6661 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0672 2.5953 3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 2.8082 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 2.4060 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 0.0860 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 0.1159 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 1.6625 6.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -0.8747 4.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.2875 4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5257 -0.6121 7.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 0.1190 9.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7212 0.5180 8.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 2.6057 6.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8107 -1.8984 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -3.0408 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2505 -0.7870 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -1.3166 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1746 -2.8528 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -3.5733 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -2.2221 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5418 -1.0816 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -1.7994 -5.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0036633 (Indioside J)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-8.4475 4.1325 -7.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 2.6326 -7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5345 1.8615 -7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2843 0.4558 -7.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6087 -0.1590 -6.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7166 0.2809 -5.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -0.8479 -4.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5120 -0.8098 -5.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5204 -0.6707 -6.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 0.3491 -4.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 0.0937 -5.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6701 0.8649 -3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -0.2237 -3.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1389 0.0641 -1.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1992 1.2742 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 1.3905 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 0.4197 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.6604 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -0.4509 1.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8214 -0.2907 2.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 0.6022 2.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9660 -0.0685 1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 0.7482 1.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1091 -0.0056 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6998 -1.1147 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 1.1081 2.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8640 2.0028 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 2.0813 3.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4576 3.0785 4.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4621 4.4148 3.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0066 5.3345 4.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8491 4.8065 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8540 6.1090 2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2810 3.8003 2.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.2714 2.2112 3.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.7690 3.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1737 1.8283 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 0.9930 3.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4091 1.8532 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 1.1997 5.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2926 1.6679 5.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.9450 6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.0941 0.3766 7.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2044 1.3292 7.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8263 0.8000 8.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 1.5541 6.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4163 0.7768 6.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -1.8144 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0036633 (Indioside J)
Mrv1652306202121453D
144152 0 0 0 0 999 V2000
-8.4475 4.1325 -7.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 77 1 6 0 0 0
62135 1 1 0 0 0
55123 1 0 0 0 0
55124 1 0 0 0 0
55125 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
37104 1 0 0 0 0
33100 1 0 0 0 0
32 99 1 1 0 0 0
28 94 1 1 0 0 0
31 96 1 0 0 0 0
31 97 1 0 0 0 0
31 98 1 0 0 0 0
30 95 1 6 0 0 0
36103 1 6 0 0 0
34101 1 6 0 0 0
35102 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
3 72 1 0 0 0 0
3 73 1 0 0 0 0
2 70 1 0 0 0 0
2 71 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036633
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@](O[H])([C@@]7([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([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@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-57H,8,10-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+/m1/s1
> <INCHI_KEY>
CUCZREQAASDFOM-YZQURHEVSA-N
> <FORMULA>
C48H78O18
> <MOLECULAR_WEIGHT>
943.134
> <EXACT_MASS>
942.518815672
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
104.64582275604255
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.906298487999998
> <ALOGPS_LOGS>
-3.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.915112158951297
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.886289288139995
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009614
> <JCHEM_POLAR_SURFACE_AREA>
265.14
> <JCHEM_REFRACTIVITY>
230.7784000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036633 (Indioside J)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-8.4475 4.1325 -7.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 2.6326 -7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5345 1.8615 -7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2843 0.4558 -7.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6087 -0.1590 -6.4532 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7166 0.2809 -5.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -0.8479 -4.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5120 -0.8098 -5.5189 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5204 -0.6707 -6.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8423 0.3491 -4.9888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4451 0.0937 -5.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6701 0.8649 -3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 -0.2237 -3.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1389 0.0641 -1.9984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1992 1.2742 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 1.3905 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 0.4197 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.6604 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 -0.4509 1.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8214 -0.2907 2.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 0.6022 2.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9660 -0.0685 1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 0.7482 1.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1091 -0.0056 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6998 -1.1147 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 1.1081 2.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8640 2.0028 2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 2.0813 3.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4576 3.0785 4.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4621 4.4148 3.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0066 5.3345 4.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8491 4.8065 3.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8540 6.1090 2.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2810 3.8003 2.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6278 4.0972 1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2272 2.3744 2.7955 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2714 2.2112 3.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.7690 3.5776 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1737 1.8283 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3972 0.9930 3.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4091 1.8532 4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 1.1997 5.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2926 1.6679 5.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.9450 6.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3009 -0.1472 5.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 0.3766 7.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1497 0.1933 8.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2044 1.3292 7.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8263 0.8000 8.8961 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 1.5541 6.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4163 0.7768 6.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3598 -1.8144 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -2.0595 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 -0.9613 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6881 -1.0421 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -1.1928 -1.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1764 -2.5009 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -2.6750 -2.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 -1.4413 -3.3054 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9094 -1.2954 -2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 -1.4049 -4.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6372 -2.0186 -5.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4958 -3.1029 -6.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8168 -2.0534 -5.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4258 -1.6699 -6.5988 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7213 -2.4035 -6.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5002 4.6615 -7.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8430 4.4063 -8.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1507 4.4809 -6.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4984 2.3099 -8.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7951 2.3948 -6.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9452 2.0972 -8.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2894 2.1481 -6.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6336 0.0953 -6.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8864 -0.7324 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1777 0.0304 -7.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 0.3508 -6.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3385 1.3503 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0447 1.6431 -4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 -0.4425 -4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9012 0.3094 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 1.2279 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 2.1905 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 2.3467 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 1.6275 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4478 0.7449 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 -0.4448 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 1.4954 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 1.6616 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5796 -0.3911 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9165 0.6535 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1203 -1.6709 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1439 0.1999 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9144 1.1310 3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7167 4.4911 3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7102 5.3009 5.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9079 6.3708 4.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0369 5.0058 5.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 4.8161 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7973 6.7608 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6472 3.8979 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6186 5.0531 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4389 1.6661 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0672 2.5953 3.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 2.8082 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9677 2.4060 4.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 0.0860 4.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 0.1159 5.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 1.6625 6.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -0.8747 4.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.2875 4.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -0.6779 5.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 -0.6121 7.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 0.1190 9.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 2.2858 7.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 0.5180 8.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 2.6057 6.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 1.1250 6.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -2.6020 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -1.8984 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -3.0408 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.1344 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 -2.0525 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 -0.3563 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2505 -0.7870 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5301 -1.3166 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -2.5460 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -3.3674 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 -2.8528 -3.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -3.5733 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -2.2221 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -0.4928 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 -1.0816 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -1.7994 -5.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0622 -2.5009 -4.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 -3.4975 -6.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -2.7268 -7.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -3.9395 -5.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2823 -3.0043 -5.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6094 -2.1466 -4.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7189 -1.8936 -7.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4778 -2.2297 -6.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5469 -3.4826 -6.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1339 -2.0687 -7.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 1 0
15 14 1 0
56 14 1 0
38 26 1 0
26 23 1 0
23 22 1 0
22 21 1 0
56 57 1 0
14 13 1 0
59 58 1 0
58 57 1 0
59 13 1 0
26 27 1 0
38 39 1 0
13 12 1 0
12 11 1 0
61 59 1 0
61 11 1 0
40 41 1 0
24 25 1 0
11 10 1 0
10 8 1 0
8 62 1 0
62 61 1 0
42 41 1 0
56126 1 6
46 48 1 0
13 80 1 6
48 50 1 0
61134 1 6
19 20 1 0
50 42 1 0
54 55 1 1
42 43 1 0
14 81 1 1
64 65 1 0
59 60 1 1
65 5 1 0
62 63 1 0
8 9 1 6
7 64 1 0
52 19 1 0
43 44 1 0
44 46 1 0
52 53 1 0
19 18 1 0
18 17 1 0
54 53 1 0
54 17 1 0
32 34 1 0
34 36 1 0
36 28 1 0
28 29 1 0
29 30 1 0
30 32 1 0
34 35 1 0
7 6 1 0
48 49 1 0
7 75 1 1
5 6 1 0
21 40 1 0
65 66 1 0
5 4 1 0
40 38 1 0
4 3 1 0
54 56 1 0
3 2 1 0
17 16 2 0
2 1 1 0
46 47 1 0
44 45 1 0
50 51 1 0
21 20 1 0
23 24 1 0
7 8 1 0
32 33 1 0
30 31 1 0
28 27 1 0
36 37 1 0
51118 1 0
47114 1 0
46113 1 6
42108 1 6
45110 1 0
45111 1 0
45112 1 0
44109 1 1
50117 1 6
48115 1 1
49116 1 0
39106 1 0
21 88 1 6
26 93 1 1
38105 1 6
40107 1 1
24 90 1 0
24 91 1 0
23 89 1 6
25 92 1 0
65141 1 6
9 76 1 0
64139 1 0
64140 1 0
5 74 1 1
52119 1 0
52120 1 0
19 87 1 6
18 85 1 0
18 86 1 0
53121 1 0
53122 1 0
16 84 1 0
15 82 1 0
15 83 1 0
58129 1 0
58130 1 0
57127 1 0
57128 1 0
12 78 1 0
12 79 1 0
11 77 1 6
62135 1 1
55123 1 0
55124 1 0
55125 1 0
60131 1 0
60132 1 0
60133 1 0
63136 1 0
63137 1 0
63138 1 0
37104 1 0
33100 1 0
32 99 1 1
28 94 1 1
31 96 1 0
31 97 1 0
31 98 1 0
30 95 1 6
36103 1 6
34101 1 6
35102 1 0
66142 1 0
66143 1 0
66144 1 0
3 72 1 0
3 73 1 0
2 70 1 0
2 71 1 0
1 67 1 0
1 68 1 0
1 69 1 0
M END
PDB for NP0036633 (Indioside J)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -8.447 4.133 -7.614 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.233 2.633 -7.511 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.534 1.861 -7.710 0.00 0.00 C+0 HETATM 4 O UNK 0 -9.284 0.456 -7.696 0.00 0.00 O+0 HETATM 5 C UNK 0 -9.609 -0.159 -6.453 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.717 0.281 -5.423 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.956 -0.848 -4.928 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.512 -0.810 -5.519 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.520 -0.671 -6.933 0.00 0.00 O+0 HETATM 10 O UNK 0 -5.842 0.349 -4.989 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.445 0.094 -5.064 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.670 0.865 -3.987 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.817 -0.224 -3.341 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.139 0.064 -1.998 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.199 1.274 -2.112 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.234 1.391 -0.975 0.00 0.00 C+0 HETATM 17 C UNK 0 0.014 0.420 -0.077 0.00 0.00 C+0 HETATM 18 C UNK 0 0.993 0.660 1.054 0.00 0.00 C+0 HETATM 19 C UNK 0 2.045 -0.451 1.159 0.00 0.00 C+0 HETATM 20 O UNK 0 2.821 -0.291 2.348 0.00 0.00 O+0 HETATM 21 C UNK 0 3.930 0.602 2.192 0.00 0.00 C+0 HETATM 22 O UNK 0 4.966 -0.069 1.484 0.00 0.00 O+0 HETATM 23 C UNK 0 6.128 0.748 1.311 0.00 0.00 C+0 HETATM 24 C UNK 0 7.109 -0.006 0.395 0.00 0.00 C+0 HETATM 25 O UNK 0 7.700 -1.115 1.070 0.00 0.00 O+0 HETATM 26 C UNK 0 6.770 1.108 2.666 0.00 0.00 C+0 HETATM 27 O UNK 0 7.864 2.003 2.383 0.00 0.00 O+0 HETATM 28 C UNK 0 8.846 2.081 3.415 0.00 0.00 C+0 HETATM 29 O UNK 0 8.458 3.079 4.374 0.00 0.00 O+0 HETATM 30 C UNK 0 8.462 4.415 3.853 0.00 0.00 C+0 HETATM 31 C UNK 0 8.007 5.335 4.982 0.00 0.00 C+0 HETATM 32 C UNK 0 9.849 4.806 3.324 0.00 0.00 C+0 HETATM 33 O UNK 0 9.854 6.109 2.726 0.00 0.00 O+0 HETATM 34 C UNK 0 10.281 3.800 2.253 0.00 0.00 C+0 HETATM 35 O UNK 0 11.628 4.097 1.840 0.00 0.00 O+0 HETATM 36 C UNK 0 10.227 2.374 2.796 0.00 0.00 C+0 HETATM 37 O UNK 0 11.271 2.211 3.771 0.00 0.00 O+0 HETATM 38 C UNK 0 5.717 1.769 3.578 0.00 0.00 C+0 HETATM 39 O UNK 0 6.174 1.828 4.950 0.00 0.00 O+0 HETATM 40 C UNK 0 4.397 0.993 3.600 0.00 0.00 C+0 HETATM 41 O UNK 0 3.409 1.853 4.205 0.00 0.00 O+0 HETATM 42 C UNK 0 2.638 1.200 5.212 0.00 0.00 C+0 HETATM 43 O UNK 0 1.293 1.668 5.140 0.00 0.00 O+0 HETATM 44 C UNK 0 0.402 0.945 6.007 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.301 -0.147 5.207 0.00 0.00 C+0 HETATM 46 C UNK 0 1.094 0.377 7.263 0.00 0.00 C+0 HETATM 47 O UNK 0 0.150 0.193 8.322 0.00 0.00 O+0 HETATM 48 C UNK 0 2.204 1.329 7.712 0.00 0.00 C+0 HETATM 49 O UNK 0 2.826 0.800 8.896 0.00 0.00 O+0 HETATM 50 C UNK 0 3.235 1.554 6.594 0.00 0.00 C+0 HETATM 51 O UNK 0 4.416 0.777 6.871 0.00 0.00 O+0 HETATM 52 C UNK 0 1.360 -1.814 1.254 0.00 0.00 C+0 HETATM 53 C UNK 0 0.429 -2.059 0.067 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.656 -0.961 -0.134 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.688 -1.042 1.016 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.342 -1.193 -1.539 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.176 -2.501 -1.630 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.917 -2.675 -2.967 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.767 -1.441 -3.305 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.909 -1.295 -2.267 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.274 -1.405 -4.776 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.637 -2.019 -5.104 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.496 -3.103 -6.176 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.817 -2.053 -5.270 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.426 -1.670 -6.599 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.721 -2.404 -6.910 0.00 0.00 C+0 HETATM 67 H UNK 0 -7.500 4.662 -7.470 0.00 0.00 H+0 HETATM 68 H UNK 0 -8.843 4.406 -8.597 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.151 4.481 -6.851 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.498 2.310 -8.258 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.795 2.395 -6.536 0.00 0.00 H+0 HETATM 72 H UNK 0 -9.945 2.097 -8.698 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.289 2.148 -6.968 0.00 0.00 H+0 HETATM 74 H UNK 0 -10.634 0.095 -6.157 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.886 -0.732 -3.840 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.178 0.030 -7.109 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.090 0.351 -6.069 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.338 1.350 -3.267 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.045 1.643 -4.437 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.006 -0.443 -4.058 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.901 0.309 -1.251 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.619 1.228 -3.042 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.800 2.191 -2.159 0.00 0.00 H+0 HETATM 84 H UNK 0 0.280 2.347 -0.895 0.00 0.00 H+0 HETATM 85 H UNK 0 1.496 1.628 0.935 0.00 0.00 H+0 HETATM 86 H UNK 0 0.448 0.745 2.003 0.00 0.00 H+0 HETATM 87 H UNK 0 2.696 -0.445 0.275 0.00 0.00 H+0 HETATM 88 H UNK 0 3.612 1.495 1.641 0.00 0.00 H+0 HETATM 89 H UNK 0 5.832 1.662 0.777 0.00 0.00 H+0 HETATM 90 H UNK 0 6.580 -0.391 -0.483 0.00 0.00 H+0 HETATM 91 H UNK 0 7.917 0.654 0.062 0.00 0.00 H+0 HETATM 92 H UNK 0 8.120 -1.671 0.392 0.00 0.00 H+0 HETATM 93 H UNK 0 7.144 0.200 3.155 0.00 0.00 H+0 HETATM 94 H UNK 0 8.914 1.131 3.958 0.00 0.00 H+0 HETATM 95 H UNK 0 7.717 4.491 3.051 0.00 0.00 H+0 HETATM 96 H UNK 0 8.710 5.301 5.821 0.00 0.00 H+0 HETATM 97 H UNK 0 7.908 6.371 4.646 0.00 0.00 H+0 HETATM 98 H UNK 0 7.037 5.006 5.372 0.00 0.00 H+0 HETATM 99 H UNK 0 10.591 4.816 4.132 0.00 0.00 H+0 HETATM 100 H UNK 0 9.797 6.761 3.448 0.00 0.00 H+0 HETATM 101 H UNK 0 9.647 3.898 1.363 0.00 0.00 H+0 HETATM 102 H UNK 0 11.619 5.053 1.629 0.00 0.00 H+0 HETATM 103 H UNK 0 10.439 1.666 1.986 0.00 0.00 H+0 HETATM 104 H UNK 0 12.067 2.595 3.348 0.00 0.00 H+0 HETATM 105 H UNK 0 5.545 2.808 3.271 0.00 0.00 H+0 HETATM 106 H UNK 0 6.968 2.406 4.956 0.00 0.00 H+0 HETATM 107 H UNK 0 4.546 0.086 4.203 0.00 0.00 H+0 HETATM 108 H UNK 0 2.640 0.116 5.041 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.368 1.663 6.317 0.00 0.00 H+0 HETATM 110 H UNK 0 0.417 -0.875 4.813 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.813 0.288 4.341 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.038 -0.678 5.817 0.00 0.00 H+0 HETATM 113 H UNK 0 1.526 -0.612 7.062 0.00 0.00 H+0 HETATM 114 H UNK 0 0.692 0.119 9.134 0.00 0.00 H+0 HETATM 115 H UNK 0 1.751 2.286 7.999 0.00 0.00 H+0 HETATM 116 H UNK 0 3.721 0.518 8.602 0.00 0.00 H+0 HETATM 117 H UNK 0 3.546 2.606 6.618 0.00 0.00 H+0 HETATM 118 H UNK 0 5.111 1.125 6.263 0.00 0.00 H+0 HETATM 119 H UNK 0 2.123 -2.602 1.292 0.00 0.00 H+0 HETATM 120 H UNK 0 0.811 -1.898 2.200 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.042 -3.041 0.200 0.00 0.00 H+0 HETATM 122 H UNK 0 1.049 -2.134 -0.837 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.095 -2.053 1.125 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.527 -0.356 0.860 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.250 -0.787 1.987 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.530 -1.317 -2.274 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.912 -2.546 -0.822 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.520 -3.367 -1.494 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.175 -2.853 -3.756 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.545 -3.573 -2.927 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.488 -2.222 -2.187 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.608 -0.493 -2.519 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.542 -1.082 -1.260 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.483 -1.799 -5.429 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.062 -2.501 -4.220 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.468 -3.498 -6.482 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.989 -2.727 -7.071 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.903 -3.939 -5.790 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.282 -3.004 -5.289 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.609 -2.147 -4.516 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.719 -1.894 -7.407 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.478 -2.230 -6.137 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.547 -3.483 -6.973 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.134 -2.069 -7.867 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 3 1 70 71 CONECT 3 4 2 72 73 CONECT 4 5 3 CONECT 5 65 6 4 74 CONECT 6 7 5 CONECT 7 64 6 75 8 CONECT 8 10 62 9 7 CONECT 9 8 76 CONECT 10 11 8 CONECT 11 12 61 10 77 CONECT 12 13 11 78 79 CONECT 13 14 59 12 80 CONECT 14 15 56 13 81 CONECT 15 16 14 82 83 CONECT 16 15 17 84 CONECT 17 18 54 16 CONECT 18 19 17 85 86 CONECT 19 20 52 18 87 CONECT 20 19 21 CONECT 21 22 40 20 88 CONECT 22 23 21 CONECT 23 26 22 24 89 CONECT 24 25 23 90 91 CONECT 25 24 92 CONECT 26 38 23 27 93 CONECT 27 26 28 CONECT 28 36 29 27 94 CONECT 29 28 30 CONECT 30 29 32 31 95 CONECT 31 30 96 97 98 CONECT 32 34 30 33 99 CONECT 33 32 100 CONECT 34 32 36 35 101 CONECT 35 34 102 CONECT 36 34 28 37 103 CONECT 37 36 104 CONECT 38 26 39 40 105 CONECT 39 38 106 CONECT 40 41 21 38 107 CONECT 41 40 42 CONECT 42 41 50 43 108 CONECT 43 42 44 CONECT 44 43 46 45 109 CONECT 45 44 110 111 112 CONECT 46 48 44 47 113 CONECT 47 46 114 CONECT 48 46 50 49 115 CONECT 49 48 116 CONECT 50 48 42 51 117 CONECT 51 50 118 CONECT 52 19 53 119 120 CONECT 53 52 54 121 122 CONECT 54 55 53 17 56 CONECT 55 54 123 124 125 CONECT 56 14 57 126 54 CONECT 57 56 58 127 128 CONECT 58 59 57 129 130 CONECT 59 58 13 61 60 CONECT 60 59 131 132 133 CONECT 61 59 11 62 134 CONECT 62 8 61 63 135 CONECT 63 62 136 137 138 CONECT 64 65 7 139 140 CONECT 65 64 5 66 141 CONECT 66 65 142 143 144 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 2 CONECT 72 3 CONECT 73 3 CONECT 74 5 CONECT 75 7 CONECT 76 9 CONECT 77 11 CONECT 78 12 CONECT 79 12 CONECT 80 13 CONECT 81 14 CONECT 82 15 CONECT 83 15 CONECT 84 16 CONECT 85 18 CONECT 86 18 CONECT 87 19 CONECT 88 21 CONECT 89 23 CONECT 90 24 CONECT 91 24 CONECT 92 25 CONECT 93 26 CONECT 94 28 CONECT 95 30 CONECT 96 31 CONECT 97 31 CONECT 98 31 CONECT 99 32 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 36 CONECT 104 37 CONECT 105 38 CONECT 106 39 CONECT 107 40 CONECT 108 42 CONECT 109 44 CONECT 110 45 CONECT 111 45 CONECT 112 45 CONECT 113 46 CONECT 114 47 CONECT 115 48 CONECT 116 49 CONECT 117 50 CONECT 118 51 CONECT 119 52 CONECT 120 52 CONECT 121 53 CONECT 122 53 CONECT 123 55 CONECT 124 55 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 57 CONECT 129 58 CONECT 130 58 CONECT 131 60 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 63 CONECT 137 63 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 66 CONECT 143 66 CONECT 144 66 MASTER 0 0 0 0 0 0 0 0 144 0 304 0 END SMILES for NP0036633 (Indioside J)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@](O[H])([C@@]7([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([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@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0036633 (Indioside J)InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-57H,8,10-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+/m1/s1 3D Structure for NP0036633 (Indioside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H78O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.1340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 942.51882 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R,5R)-4-methyl-5-propoxyoxolan-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@](O[H])([C@@]7([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([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@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-57H,8,10-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41-,42-,43+,44+,45-,46+,47+,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CUCZREQAASDFOM-YZQURHEVSA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 28510401 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 57409122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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