Showing NP-Card for gymnoside XVI (NP0033746)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:40:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gymnoside XVI | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL510664 belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. gymnoside XVI is found in Gymnadenia conopsea. gymnoside XVI was first documented in 2008 (Zi, J., et al.). Based on a literature review very few articles have been published on CHEMBL510664. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033746 (gymnoside XVI)
Mrv1652306202119403D
140145 0 0 0 0 999 V2000
-3.5937 7.2229 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 7.0463 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8564 7.9357 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 5.5899 -1.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8009 4.4721 -0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2336 3.3198 -0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 2.0430 -0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4648 1.9857 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 0.7284 1.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2976 0.8030 2.9380 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1236 1.8804 3.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -0.4073 0.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2497 -1.6764 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.3959 -0.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3104 -1.3789 -1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 0.9938 -1.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7778 0.9980 -2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 4.0955 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 3.6495 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 4.1456 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 3.5609 -0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3541 2.2427 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 2.1995 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 0.9817 -3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -0.2095 -2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 -1.3206 -3.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -2.6002 -2.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.1084 1.0479 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 4.8575 1.1741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6743 5.9462 1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 5.2748 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 6.3577 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 4.3073 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5119 4.6046 0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2619 3.2980 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 2.8230 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 1.6149 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 0.8575 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 -0.3007 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -1.1994 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6764 -2.0250 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 -3.0688 -0.2931 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6433 -3.1520 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2247 -2.0417 1.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3466 0.9869 2.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0753 1.7683 3.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4492 -5.5332 -4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0062 6.3438 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 5.2280 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 5.1407 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 3.3893 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9578 1.2658 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 -0.6358 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4908 -3.6758 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9711 -1.8310 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7686 -3.3487 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0080 -1.1921 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 -4.7045 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 -5.2506 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -3.8053 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 -2.9579 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -5.0011 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 -7.0621 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -6.9320 -3.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3434 -1.3943 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -3.3938 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 0.7873 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 2.8843 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 43 2 0 0 0 0
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58 59 1 0 0 0 0
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44 42 1 0 0 0 0
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M END
3D MOL for NP0033746 (gymnoside XVI)
RDKit 3D
140145 0 0 0 0 0 0 0 0999 V2000
-3.5937 7.2229 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 7.0463 -0.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8564 7.9357 -2.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 5.5899 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 4.4721 -0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2336 3.3198 -0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 2.0430 -0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4648 1.9857 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 0.7284 1.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2976 0.8030 2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 1.8804 3.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -0.4073 0.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2497 -1.6764 1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -0.3959 -0.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3104 -1.3789 -1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 0.9938 -1.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7778 0.9980 -2.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 4.0955 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 3.6495 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0713 4.1456 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 3.5609 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 2.2427 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5140 2.1995 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 0.9817 -3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -0.2095 -2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 -1.3206 -3.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -2.6002 -2.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6515 -2.8082 -2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 -3.2933 -3.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.6400 -1.1556 -3.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 -4.5977 -4.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3753 -5.7155 -3.7527 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4280 5.2748 0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 6.3577 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5119 4.6046 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 3.2980 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 2.8230 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5205 1.6149 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 0.8575 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3825 -0.3007 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -1.1994 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6764 -2.0250 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 -3.0688 -0.2931 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7546 -2.5271 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9960 -1.8289 -1.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3665 -3.9651 -0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5185 -4.6866 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 -3.1445 0.0078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7799 -2.5665 -1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -3.1520 -1.9077 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8320 -4.5554 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 -5.1776 -2.6875 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9272 -6.6928 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 -7.4113 -3.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2444 -5.1279 -4.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -3.0806 -4.0270 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2385 -2.5684 -5.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 -2.4665 -3.2809 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3132 -1.0504 -3.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 -2.0417 1.0691 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2326 -2.6175 2.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 1.3255 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0033746 (gymnoside XVI)
Mrv1652306202119403D
140145 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0033746
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])OC(=O)[C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)OC([H])([H])C2=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)33(57)29(53)25(14-49)72-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)31(55)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-43-37(61)38(30(54)26(15-50)71-43)73-42-35(59)32(56)28(52)24(13-48)70-42/h3-10,18,23-39,41-44,47-62H,11-17H2,1-2H3/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,41-,42+,43-,44+,46-/m1/s1
> <INCHI_KEY>
ZPRJSDKYANLFJT-ILXJBOOPSA-N
> <FORMULA>
C46H66O28
> <MOLECULAR_WEIGHT>
1067.006
> <EXACT_MASS>
1066.374061485
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
102.04576084211301
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate
> <ALOGPS_LOGP>
-1.21
> <JCHEM_LOGP>
-5.086127621000003
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.779264545467083
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.17023864367443
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345400797
> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000002
> <JCHEM_REFRACTIVITY>
236.44090000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033746 (gymnoside XVI)
RDKit 3D
140145 0 0 0 0 0 0 0 0999 V2000
-3.5937 7.2229 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
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53119 1 1
55122 1 0
M END
PDB for NP0033746 (gymnoside XVI)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 -3.594 7.223 -0.452 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.135 7.046 -0.868 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.856 7.936 -2.088 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.750 5.590 -1.206 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.801 4.472 -0.111 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.234 3.320 -0.808 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.312 2.043 -0.159 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.465 1.986 0.975 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.555 0.728 1.663 0.00 0.00 C+0 HETATM 10 C UNK 0 0.298 0.803 2.938 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.124 1.880 3.780 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.084 -0.407 0.747 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.250 -1.676 1.383 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.882 -0.396 -0.561 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.310 -1.379 -1.442 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.877 0.994 -1.200 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.778 0.998 -2.321 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.252 4.096 0.275 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.591 3.650 1.366 0.00 0.00 O+0 HETATM 20 O UNK 0 -4.071 4.146 -0.814 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.371 3.561 -0.672 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.354 2.243 -1.401 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.514 2.200 -2.791 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.446 0.982 -3.471 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.206 -0.210 -2.783 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.159 -1.321 -3.577 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.000 -2.600 -2.951 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.652 -2.808 -2.504 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.716 -3.293 -3.480 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.351 -2.222 -4.520 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.640 -1.156 -3.898 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.182 -4.598 -4.156 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.375 -5.715 -3.753 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.627 -4.932 -3.794 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.122 -5.954 -4.676 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.487 -3.685 -3.939 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.862 -4.029 -3.702 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.029 -0.170 -1.400 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.108 1.048 -0.713 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.019 4.857 1.174 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.674 5.946 1.857 0.00 0.00 O+0 HETATM 42 C UNK 0 0.428 5.275 0.885 0.00 0.00 C+0 HETATM 43 O UNK 0 0.888 6.358 1.237 0.00 0.00 O+0 HETATM 44 O UNK 0 1.134 4.307 0.255 0.00 0.00 O+0 HETATM 45 C UNK 0 2.512 4.605 0.014 0.00 0.00 C+0 HETATM 46 C UNK 0 3.262 3.298 -0.042 0.00 0.00 C+0 HETATM 47 C UNK 0 3.816 2.823 -1.234 0.00 0.00 C+0 HETATM 48 C UNK 0 4.521 1.615 -1.252 0.00 0.00 C+0 HETATM 49 C UNK 0 4.675 0.858 -0.088 0.00 0.00 C+0 HETATM 50 O UNK 0 5.383 -0.301 -0.254 0.00 0.00 O+0 HETATM 51 C UNK 0 5.505 -1.199 0.851 0.00 0.00 C+0 HETATM 52 O UNK 0 6.676 -2.025 0.692 0.00 0.00 O+0 HETATM 53 C UNK 0 6.598 -3.069 -0.293 0.00 0.00 C+0 HETATM 54 C UNK 0 6.755 -2.527 -1.722 0.00 0.00 C+0 HETATM 55 O UNK 0 7.996 -1.829 -1.832 0.00 0.00 O+0 HETATM 56 C UNK 0 5.367 -3.965 -0.084 0.00 0.00 C+0 HETATM 57 O UNK 0 5.519 -4.687 1.155 0.00 0.00 O+0 HETATM 58 C UNK 0 4.072 -3.144 0.008 0.00 0.00 C+0 HETATM 59 O UNK 0 3.780 -2.567 -1.268 0.00 0.00 O+0 HETATM 60 C UNK 0 2.643 -3.152 -1.908 0.00 0.00 C+0 HETATM 61 O UNK 0 2.832 -4.555 -2.087 0.00 0.00 O+0 HETATM 62 C UNK 0 1.685 -5.178 -2.688 0.00 0.00 C+0 HETATM 63 C UNK 0 1.927 -6.693 -2.741 0.00 0.00 C+0 HETATM 64 O UNK 0 0.777 -7.411 -3.165 0.00 0.00 O+0 HETATM 65 C UNK 0 1.444 -4.603 -4.095 0.00 0.00 C+0 HETATM 66 O UNK 0 0.244 -5.128 -4.694 0.00 0.00 O+0 HETATM 67 C UNK 0 1.329 -3.081 -4.027 0.00 0.00 C+0 HETATM 68 O UNK 0 1.238 -2.568 -5.364 0.00 0.00 O+0 HETATM 69 C UNK 0 2.509 -2.466 -3.281 0.00 0.00 C+0 HETATM 70 O UNK 0 2.313 -1.050 -3.165 0.00 0.00 O+0 HETATM 71 C UNK 0 4.225 -2.042 1.069 0.00 0.00 C+0 HETATM 72 O UNK 0 4.233 -2.618 2.387 0.00 0.00 O+0 HETATM 73 C UNK 0 4.119 1.325 1.102 0.00 0.00 C+0 HETATM 74 C UNK 0 3.418 2.536 1.123 0.00 0.00 C+0 HETATM 75 H UNK 0 -3.822 8.282 -0.287 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.276 6.855 -1.225 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.817 6.703 0.483 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.493 7.419 -0.064 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.078 8.985 -1.865 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.467 7.636 -2.947 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.803 7.875 -2.383 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.341 5.266 -2.074 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.721 5.606 -1.598 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.347 1.837 0.126 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.599 0.576 1.969 0.00 0.00 H+0 HETATM 86 H UNK 0 1.347 0.987 2.692 0.00 0.00 H+0 HETATM 87 H UNK 0 0.236 -0.123 3.517 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.075 1.768 3.947 0.00 0.00 H+0 HETATM 89 H UNK 0 0.983 -0.295 0.517 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.160 -2.340 0.670 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.911 -0.729 -0.382 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.671 -1.168 -2.336 0.00 0.00 H+0 HETATM 93 H UNK 0 0.121 1.224 -1.595 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.840 1.934 -2.601 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.095 4.239 -1.139 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.685 3.441 0.371 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.688 3.114 -3.354 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.580 0.963 -4.550 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.649 -2.655 -2.068 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.808 -3.502 -2.902 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.219 -1.809 -5.040 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.683 -2.645 -5.277 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.300 -0.570 -3.462 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.070 -4.543 -5.246 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.449 -5.533 -4.019 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.707 -5.345 -2.781 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.491 -6.697 -4.579 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.451 -3.316 -4.972 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.001 -4.867 -4.190 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.816 -1.064 -0.824 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.966 1.058 0.366 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.982 4.046 1.904 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.006 6.344 2.450 0.00 0.00 H+0 HETATM 114 H UNK 0 2.951 5.228 0.802 0.00 0.00 H+0 HETATM 115 H UNK 0 2.589 5.141 -0.939 0.00 0.00 H+0 HETATM 116 H UNK 0 3.712 3.389 -2.157 0.00 0.00 H+0 HETATM 117 H UNK 0 4.958 1.266 -2.185 0.00 0.00 H+0 HETATM 118 H UNK 0 5.734 -0.636 1.762 0.00 0.00 H+0 HETATM 119 H UNK 0 7.491 -3.676 -0.093 0.00 0.00 H+0 HETATM 120 H UNK 0 5.971 -1.831 -2.020 0.00 0.00 H+0 HETATM 121 H UNK 0 6.769 -3.349 -2.444 0.00 0.00 H+0 HETATM 122 H UNK 0 8.008 -1.192 -1.091 0.00 0.00 H+0 HETATM 123 H UNK 0 5.299 -4.705 -0.890 0.00 0.00 H+0 HETATM 124 H UNK 0 6.310 -5.251 1.070 0.00 0.00 H+0 HETATM 125 H UNK 0 3.259 -3.805 0.339 0.00 0.00 H+0 HETATM 126 H UNK 0 1.767 -2.958 -1.278 0.00 0.00 H+0 HETATM 127 H UNK 0 0.799 -5.001 -2.062 0.00 0.00 H+0 HETATM 128 H UNK 0 2.210 -7.062 -1.750 0.00 0.00 H+0 HETATM 129 H UNK 0 2.760 -6.932 -3.412 0.00 0.00 H+0 HETATM 130 H UNK 0 0.430 -6.969 -3.965 0.00 0.00 H+0 HETATM 131 H UNK 0 2.277 -4.873 -4.758 0.00 0.00 H+0 HETATM 132 H UNK 0 0.190 -4.642 -5.547 0.00 0.00 H+0 HETATM 133 H UNK 0 0.391 -2.807 -3.542 0.00 0.00 H+0 HETATM 134 H UNK 0 1.239 -1.593 -5.255 0.00 0.00 H+0 HETATM 135 H UNK 0 3.428 -2.602 -3.864 0.00 0.00 H+0 HETATM 136 H UNK 0 2.970 -0.744 -2.508 0.00 0.00 H+0 HETATM 137 H UNK 0 3.343 -1.394 1.020 0.00 0.00 H+0 HETATM 138 H UNK 0 4.835 -3.394 2.352 0.00 0.00 H+0 HETATM 139 H UNK 0 4.203 0.787 2.040 0.00 0.00 H+0 HETATM 140 H UNK 0 2.988 2.884 2.061 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 4 1 3 78 CONECT 3 2 79 80 81 CONECT 4 5 2 82 83 CONECT 5 40 18 4 6 CONECT 6 5 7 CONECT 7 8 16 6 84 CONECT 8 9 7 CONECT 9 8 12 10 85 CONECT 10 11 9 86 87 CONECT 11 10 88 CONECT 12 13 14 9 89 CONECT 13 12 90 CONECT 14 15 16 12 91 CONECT 15 14 92 CONECT 16 17 7 14 93 CONECT 17 16 94 CONECT 18 5 20 19 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 95 96 CONECT 22 21 23 39 CONECT 23 22 24 97 CONECT 24 23 25 98 CONECT 25 24 38 26 CONECT 26 25 27 CONECT 27 36 28 26 99 CONECT 28 29 27 CONECT 29 32 28 30 100 CONECT 30 31 29 101 102 CONECT 31 30 103 CONECT 32 34 29 33 104 CONECT 33 32 105 CONECT 34 36 32 35 106 CONECT 35 34 107 CONECT 36 27 34 37 108 CONECT 37 36 109 CONECT 38 25 39 110 CONECT 39 38 22 111 CONECT 40 42 5 41 112 CONECT 41 40 113 CONECT 42 43 40 44 CONECT 43 42 CONECT 44 45 42 CONECT 45 44 46 114 115 CONECT 46 45 47 74 CONECT 47 46 48 116 CONECT 48 47 49 117 CONECT 49 48 73 50 CONECT 50 49 51 CONECT 51 71 52 50 118 CONECT 52 53 51 CONECT 53 56 52 54 119 CONECT 54 55 53 120 121 CONECT 55 54 122 CONECT 56 58 53 57 123 CONECT 57 56 124 CONECT 58 71 56 59 125 CONECT 59 58 60 CONECT 60 69 61 59 126 CONECT 61 62 60 CONECT 62 65 61 63 127 CONECT 63 64 62 128 129 CONECT 64 63 130 CONECT 65 67 62 66 131 CONECT 66 65 132 CONECT 67 69 65 68 133 CONECT 68 67 134 CONECT 69 60 67 70 135 CONECT 70 69 136 CONECT 71 51 58 72 137 CONECT 72 71 138 CONECT 73 49 74 139 CONECT 74 73 46 140 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 3 CONECT 80 3 CONECT 81 3 CONECT 82 4 CONECT 83 4 CONECT 84 7 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 21 CONECT 96 21 CONECT 97 23 CONECT 98 24 CONECT 99 27 CONECT 100 29 CONECT 101 30 CONECT 102 30 CONECT 103 31 CONECT 104 32 CONECT 105 33 CONECT 106 34 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 45 CONECT 115 45 CONECT 116 47 CONECT 117 48 CONECT 118 51 CONECT 119 53 CONECT 120 54 CONECT 121 54 CONECT 122 55 CONECT 123 56 CONECT 124 57 CONECT 125 58 CONECT 126 60 CONECT 127 62 CONECT 128 63 CONECT 129 63 CONECT 130 64 CONECT 131 65 CONECT 132 66 CONECT 133 67 CONECT 134 68 CONECT 135 69 CONECT 136 70 CONECT 137 71 CONECT 138 72 CONECT 139 73 CONECT 140 74 MASTER 0 0 0 0 0 0 0 0 140 0 290 0 END SMILES for NP0033746 (gymnoside XVI)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])OC(=O)[C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)OC([H])([H])C2=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0033746 (gymnoside XVI)InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)33(57)29(53)25(14-49)72-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)31(55)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-43-37(61)38(30(54)26(15-50)71-43)73-42-35(59)32(56)28(52)24(13-48)70-42/h3-10,18,23-39,41-44,47-62H,11-17H2,1-2H3/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,41-,42+,43-,44+,46-/m1/s1 3D Structure for NP0033746 (gymnoside XVI) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H66O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1067.0060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1066.37406 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-(4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2R,3S)-3-hydroxy-2-(2-methylpropyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])OC(=O)[C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)OC([H])([H])C2=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)33(57)29(53)25(14-49)72-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)31(55)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-43-37(61)38(30(54)26(15-50)71-43)73-42-35(59)32(56)28(52)24(13-48)70-42/h3-10,18,23-39,41-44,47-62H,11-17H2,1-2H3/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-,41-,42+,43-,44+,46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZPRJSDKYANLFJT-ILXJBOOPSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phenolic glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | 24714091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 24879063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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