Showing NP-Card for durinskiol A (NP0025166)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:21:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025166 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | durinskiol A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | durinskiol A is found in Durinskia sp. It was first documented in 2007 (Kita, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025166 (durinskiol A)
Mrv1652306192119213D
346355 0 0 0 0 999 V2000
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M END
3D MOL for NP0025166 (durinskiol A)
RDKit 3D
346355 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0025166 (durinskiol A)
Mrv1652306192119213D
346355 0 0 0 0 999 V2000
-7.3462 5.2386 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3349 -5.5291 -6.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3793 -5.1047 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 -5.9556 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -4.9010 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -5.6019 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -2.4707 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -2.3242 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 -3.6843 4.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 -4.1324 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -2.1816 4.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -2.8688 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 0.0507 3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -1.2439 3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 -0.3298 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 1.1005 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 8.2248 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 8.5528 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9987 8.1506 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 10.1097 4.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3657 8.2406 4.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5038 0.2663 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5356 0.9556 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6230 -1.4610 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -1.5859 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6438 -0.2391 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8101 -2.6459 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0574 -2.8464 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 -2.0701 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
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123125 1 0 0 0 0
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3 2 1 0 0 0 0
27147 1 0 0 0 0
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120317 1 1 0 0 0
115310 1 0 0 0 0
115311 1 0 0 0 0
115312 1 0 0 0 0
121318 1 0 0 0 0
119316 1 0 0 0 0
117314 1 0 0 0 0
69240 1 0 0 0 0
69241 1 0 0 0 0
69242 1 0 0 0 0
63231 1 0 0 0 0
63232 1 0 0 0 0
63233 1 0 0 0 0
127324 1 6 0 0 0
129325 1 0 0 0 0
129326 1 0 0 0 0
130327 1 1 0 0 0
132329 1 1 0 0 0
134331 1 1 0 0 0
135332 1 0 0 0 0
131328 1 0 0 0 0
133330 1 0 0 0 0
61230 1 0 0 0 0
146344 1 0 0 0 0
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146346 1 0 0 0 0
22184 1 0 0 0 0
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16176 1 1 0 0 0
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1149 1 0 0 0 0
1150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025166
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[C@]2([H])O[C@@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]3(O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@@]6(O[C@@]7(O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@]([H])(O[H])C7([H])[H])C([H])([H])C6([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[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])([H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C110H198O38/c1-10-12-14-16-18-20-21-22-24-26-28-33-79(118)80(119)52-77-47-72(116)60-109(146-77)40-41-110(148-109)65(6)36-38-74(147-110)46-71(115)48-81(120)90-56-84(123)95(129)98(132)93(141-90)57-85(124)102-97(131)83(122)51-76(139-102)45-68(112)37-39-75-50-86(125)103(136)107(8,144-75)58-73(117)59-108(9)104(143-105-100(134)96(130)88(127)61-137-105)87(126)53-78(145-108)54-91-92(142-106-101(135)99(133)94(128)66(7)138-106)55-82(121)89(140-91)49-67(111)32-29-31-63(4)42-69(113)44-70(114)43-64(5)35-34-62(3)30-27-25-23-19-17-15-13-11-2/h10-11,62-106,111-136H,1-2,12-61H2,3-9H3/t62-,63-,64-,65+,66+,67-,68-,69+,70+,71+,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84+,85-,86+,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,99-,100+,101-,102-,103+,104-,105-,106-,107+,108-,109-,110-/m0/s1
> <INCHI_KEY>
QWPYDAUIDUQDNC-NBJMCODCSA-N
> <FORMULA>
C110H198O38
> <MOLECULAR_WEIGHT>
2128.756
> <EXACT_MASS>
2127.356111936
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
346
> <JCHEM_AVERAGE_POLARIZABILITY>
231.1374740252507
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,7R)-2-[(2S)-2-[(2S,3S,4S,6S)-6-[(2S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(2S,3S,4S,6R)-4-hydroxy-6-{[(2R,3R,5S,6R)-5-hydroxy-6-[(2S,6S,8R,10R,12S,15S)-2,8,10-trihydroxy-6,12,15-trimethylpentacos-24-en-1-yl]-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl}-2-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]propyl]-6-methyloxan-2-yl]-2-hydroxybutyl]-3,4-dihydroxyoxan-2-yl]-2-hydroxyethyl]-7-[(1S,3S)-4-[(2S,5R,6S,8S,10S,12S)-10-[(2R,3S)-2,3-dihydroxyhexadec-15-en-1-yl]-12-hydroxy-5-methyl-1,7,9-trioxadispiro[5.1.5^{8}.2^{6}]pentadecan-2-yl]-1,3-dihydroxybutyl]oxepane-3,4,5-triol
> <JCHEM_LOGP>
2.8822868626666667
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.334513722776276
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87026703773716
> <JCHEM_PKA_STRONGEST_BASIC>
-3.611697459706944
> <JCHEM_POLAR_SURFACE_AREA>
636.7400000000004
> <JCHEM_REFRACTIVITY>
544.2625999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,7R)-2-[(2S)-2-[(2S,3S,4S,6S)-6-[(2S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(2S,3S,4S,6R)-4-hydroxy-6-{[(2R,3R,5S,6R)-5-hydroxy-6-[(2S,6S,8R,10R,12S,15S)-2,8,10-trihydroxy-6,12,15-trimethylpentacos-24-en-1-yl]-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl}-2-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]propyl]-6-methyloxan-2-yl]-2-hydroxybutyl]-3,4-dihydroxyoxan-2-yl]-2-hydroxyethyl]-7-[(1S,3S)-4-[(2S,5R,6S,8S,10S,12S)-10-[(2R,3S)-2,3-dihydroxyhexadec-15-en-1-yl]-12-hydroxy-5-methyl-1,7,9-trioxadispiro[5.1.5^{8}.2^{6}]pentadecan-2-yl]-1,3-dihydroxybutyl]oxepane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025166 (durinskiol A)
RDKit 3D
346355 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0025166 (durinskiol A)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 -7.346 5.239 0.770 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.881 4.120 0.200 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.750 3.922 -1.282 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.292 3.697 -1.681 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.148 3.509 -3.193 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.688 3.270 -3.575 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.517 3.048 -5.080 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.069 2.679 -5.394 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.839 2.336 -6.867 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.408 1.829 -7.054 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.108 1.389 -8.490 0.00 0.00 C+0 HETATM 12 C UNK 0 1.335 0.884 -8.638 0.00 0.00 C+0 HETATM 13 C UNK 0 1.570 -0.477 -7.969 0.00 0.00 C+0 HETATM 14 C UNK 0 3.045 -0.861 -7.737 0.00 0.00 C+0 HETATM 15 O UNK 0 3.048 -2.161 -7.141 0.00 0.00 O+0 HETATM 16 C UNK 0 3.777 0.163 -6.827 0.00 0.00 C+0 HETATM 17 O UNK 0 4.309 1.209 -7.645 0.00 0.00 O+0 HETATM 18 C UNK 0 4.897 -0.413 -5.945 0.00 0.00 C+0 HETATM 19 C UNK 0 5.386 0.603 -4.896 0.00 0.00 C+0 HETATM 20 C UNK 0 6.300 1.695 -5.465 0.00 0.00 C+0 HETATM 21 C UNK 0 7.002 2.480 -4.354 0.00 0.00 C+0 HETATM 22 O UNK 0 8.395 2.175 -4.351 0.00 0.00 O+0 HETATM 23 C UNK 0 6.375 2.200 -2.992 0.00 0.00 C+0 HETATM 24 C UNK 0 6.368 0.686 -2.715 0.00 0.00 C+0 HETATM 25 C UNK 0 5.361 0.284 -1.634 0.00 0.00 C+0 HETATM 26 C UNK 0 6.175 -0.664 -0.778 0.00 0.00 C+0 HETATM 27 C UNK 0 7.532 0.023 -0.821 0.00 0.00 C+0 HETATM 28 O UNK 0 7.508 1.276 -0.126 0.00 0.00 O+0 HETATM 29 C UNK 0 7.424 1.210 1.303 0.00 0.00 C+0 HETATM 30 C UNK 0 7.412 2.671 1.777 0.00 0.00 C+0 HETATM 31 C UNK 0 7.425 2.907 3.287 0.00 0.00 C+0 HETATM 32 O UNK 0 7.592 4.310 3.517 0.00 0.00 O+0 HETATM 33 C UNK 0 6.199 2.415 4.068 0.00 0.00 C+0 HETATM 34 C UNK 0 4.840 3.012 3.650 0.00 0.00 C+0 HETATM 35 O UNK 0 4.963 4.389 3.262 0.00 0.00 O+0 HETATM 36 C UNK 0 3.747 2.887 4.753 0.00 0.00 C+0 HETATM 37 C UNK 0 4.006 3.839 5.928 0.00 0.00 C+0 HETATM 38 C UNK 0 3.468 3.277 7.235 0.00 0.00 C+0 HETATM 39 O UNK 0 3.902 4.127 8.306 0.00 0.00 O+0 HETATM 40 C UNK 0 1.945 3.168 7.307 0.00 0.00 C+0 HETATM 41 O UNK 0 1.638 2.549 8.580 0.00 0.00 O+0 HETATM 42 C UNK 0 1.309 2.334 6.185 0.00 0.00 C+0 HETATM 43 O UNK 0 0.004 1.942 6.667 0.00 0.00 O+0 HETATM 44 C UNK 0 1.263 3.040 4.801 0.00 0.00 C+0 HETATM 45 C UNK 0 0.535 4.412 4.746 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.826 4.500 5.442 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.572 3.319 5.086 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.717 5.739 5.174 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.424 5.573 3.924 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.006 6.440 2.865 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.809 6.028 1.615 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.130 6.316 0.269 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.750 7.684 0.202 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.914 5.407 0.068 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.255 5.538 -1.313 0.00 0.00 C+0 HETATM 56 C UNK 0 0.747 4.404 -1.605 0.00 0.00 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-9.172 -1.927 3.107 0.00 0.00 H+0 HETATM 286 H UNK 0 -7.298 -3.405 3.521 0.00 0.00 H+0 HETATM 287 H UNK 0 -8.147 -3.082 5.011 0.00 0.00 H+0 HETATM 288 H UNK 0 -5.487 -1.840 4.158 0.00 0.00 H+0 HETATM 289 H UNK 0 -5.717 -3.123 5.332 0.00 0.00 H+0 HETATM 290 H UNK 0 -6.768 -0.260 5.643 0.00 0.00 H+0 HETATM 291 H UNK 0 -7.093 -1.574 6.758 0.00 0.00 H+0 HETATM 292 H UNK 0 -4.718 -1.817 7.295 0.00 0.00 H+0 HETATM 293 H UNK 0 -5.290 -0.195 7.616 0.00 0.00 H+0 HETATM 294 H UNK 0 -3.521 -1.129 5.313 0.00 0.00 H+0 HETATM 295 H UNK 0 -3.077 -0.086 6.647 0.00 0.00 H+0 HETATM 296 H UNK 0 -4.983 0.614 4.362 0.00 0.00 H+0 HETATM 297 H UNK 0 -3.328 1.157 4.550 0.00 0.00 H+0 HETATM 298 H UNK 0 -3.928 2.365 6.643 0.00 0.00 H+0 HETATM 299 H UNK 0 -5.598 1.830 6.500 0.00 0.00 H+0 HETATM 300 H UNK 0 -5.310 4.201 5.730 0.00 0.00 H+0 HETATM 301 H UNK 0 -4.827 2.656 3.119 0.00 0.00 H+0 HETATM 302 H UNK 0 -5.325 4.423 3.346 0.00 0.00 H+0 HETATM 303 H UNK 0 -2.845 -6.982 -4.043 0.00 0.00 H+0 HETATM 304 H UNK 0 -2.047 -8.870 -4.876 0.00 0.00 H+0 HETATM 305 H UNK 0 -4.138 -8.004 -2.216 0.00 0.00 H+0 HETATM 306 H UNK 0 -2.682 -8.463 -1.379 0.00 0.00 H+0 HETATM 307 H UNK 0 -3.756 -5.643 -1.891 0.00 0.00 H+0 HETATM 308 H UNK 0 -4.927 -7.753 -0.097 0.00 0.00 H+0 HETATM 309 H UNK 0 -7.207 -7.139 -0.473 0.00 0.00 H+0 HETATM 310 H UNK 0 -7.695 -4.129 -0.616 0.00 0.00 H+0 HETATM 311 H UNK 0 -7.567 -5.209 -1.996 0.00 0.00 H+0 HETATM 312 H UNK 0 -8.914 -5.399 -0.852 0.00 0.00 H+0 HETATM 313 H UNK 0 -7.174 -4.968 1.714 0.00 0.00 H+0 HETATM 314 H UNK 0 -8.704 -6.449 2.636 0.00 0.00 H+0 HETATM 315 H UNK 0 -6.631 -7.966 2.006 0.00 0.00 H+0 HETATM 316 H UNK 0 -5.967 -5.901 3.779 0.00 0.00 H+0 HETATM 317 H UNK 0 -4.242 -7.406 2.285 0.00 0.00 H+0 HETATM 318 H UNK 0 -3.732 -5.132 1.776 0.00 0.00 H+0 HETATM 319 H UNK 0 1.379 -5.105 0.895 0.00 0.00 H+0 HETATM 320 H UNK 0 1.280 -5.956 -0.617 0.00 0.00 H+0 HETATM 321 H UNK 0 2.974 -4.901 -1.595 0.00 0.00 H+0 HETATM 322 H UNK 0 3.691 -5.602 0.448 0.00 0.00 H+0 HETATM 323 H UNK 0 3.528 -2.471 -1.353 0.00 0.00 H+0 HETATM 324 H UNK 0 4.017 -2.324 0.967 0.00 0.00 H+0 HETATM 325 H UNK 0 2.720 -3.684 4.080 0.00 0.00 H+0 HETATM 326 H UNK 0 4.010 -4.132 2.957 0.00 0.00 H+0 HETATM 327 H UNK 0 4.341 -2.182 4.805 0.00 0.00 H+0 HETATM 328 H UNK 0 5.898 -2.869 3.308 0.00 0.00 H+0 HETATM 329 H UNK 0 4.047 0.051 3.645 0.00 0.00 H+0 HETATM 330 H UNK 0 1.554 -1.244 3.980 0.00 0.00 H+0 HETATM 331 H UNK 0 1.899 -0.330 1.911 0.00 0.00 H+0 HETATM 332 H UNK 0 3.281 1.101 1.259 0.00 0.00 H+0 HETATM 333 H UNK 0 -3.252 8.225 3.001 0.00 0.00 H+0 HETATM 334 H UNK 0 -1.575 8.553 2.651 0.00 0.00 H+0 HETATM 335 H UNK 0 -2.999 8.151 5.263 0.00 0.00 H+0 HETATM 336 H UNK 0 -2.059 10.110 4.508 0.00 0.00 H+0 HETATM 337 H UNK 0 -0.950 7.330 6.442 0.00 0.00 H+0 HETATM 338 H UNK 0 0.366 8.241 4.780 0.00 0.00 H+0 HETATM 339 H UNK 0 8.504 0.266 2.938 0.00 0.00 H+0 HETATM 340 H UNK 0 9.536 0.956 1.680 0.00 0.00 H+0 HETATM 341 H UNK 0 9.623 -1.461 1.525 0.00 0.00 H+0 HETATM 342 H UNK 0 7.867 -1.586 1.484 0.00 0.00 H+0 HETATM 343 H UNK 0 9.644 -0.239 -0.606 0.00 0.00 H+0 HETATM 344 H UNK 0 9.810 -2.646 -0.744 0.00 0.00 H+0 HETATM 345 H UNK 0 8.057 -2.846 -0.733 0.00 0.00 H+0 HETATM 346 H UNK 0 8.856 -2.070 -2.116 0.00 0.00 H+0 CONECT 1 2 149 150 CONECT 2 3 1 151 CONECT 3 4 2 152 153 CONECT 4 5 3 154 155 CONECT 5 6 4 156 157 CONECT 6 7 5 158 159 CONECT 7 8 6 160 161 CONECT 8 9 7 162 163 CONECT 9 10 8 164 165 CONECT 10 11 9 166 167 CONECT 11 12 10 168 169 CONECT 12 13 11 170 171 CONECT 13 14 12 172 173 CONECT 14 16 13 15 174 CONECT 15 14 175 CONECT 16 18 14 17 176 CONECT 17 16 177 CONECT 18 19 16 178 179 CONECT 19 20 148 18 180 CONECT 20 19 21 181 182 CONECT 21 20 23 22 183 CONECT 22 21 184 CONECT 23 24 21 185 186 CONECT 24 147 148 23 25 CONECT 25 24 26 187 188 CONECT 26 25 27 189 190 CONECT 27 28 145 26 147 CONECT 28 27 29 CONECT 29 30 28 143 191 CONECT 30 29 31 192 193 CONECT 31 30 33 32 194 CONECT 32 31 195 CONECT 33 31 34 196 197 CONECT 34 33 36 35 198 CONECT 35 34 199 CONECT 36 37 142 34 200 CONECT 37 36 38 201 202 CONECT 38 37 40 39 203 CONECT 39 38 204 CONECT 40 38 42 41 205 CONECT 41 40 206 CONECT 42 40 44 43 207 CONECT 43 42 208 CONECT 44 45 142 42 209 CONECT 45 44 46 210 211 CONECT 46 45 48 47 212 CONECT 47 46 213 CONECT 48 46 49 140 214 CONECT 49 48 50 CONECT 50 49 137 51 215 CONECT 51 50 52 216 217 CONECT 52 51 54 53 218 CONECT 53 52 219 CONECT 54 52 55 220 221 CONECT 55 54 56 222 223 CONECT 56 136 55 57 224 CONECT 57 58 56 225 226 CONECT 58 60 57 59 227 CONECT 59 58 228 CONECT 60 58 61 62 229 CONECT 61 60 230 CONECT 62 63 136 64 60 CONECT 63 62 231 232 233 CONECT 64 62 65 234 235 CONECT 65 64 67 66 236 CONECT 66 65 237 CONECT 67 65 68 238 239 CONECT 68 125 70 69 67 CONECT 69 68 240 241 242 CONECT 70 71 68 CONECT 71 72 70 122 243 CONECT 72 71 73 244 245 CONECT 73 72 74 110 246 CONECT 74 73 75 CONECT 75 76 107 74 247 CONECT 76 75 77 248 249 CONECT 77 76 79 78 250 CONECT 78 77 251 CONECT 79 77 80 252 253 CONECT 80 79 81 254 255 CONECT 81 80 82 256 257 CONECT 82 81 84 83 258 CONECT 83 82 259 260 261 CONECT 84 82 85 262 263 CONECT 85 84 87 86 264 CONECT 86 85 265 CONECT 87 85 88 266 267 CONECT 88 87 90 89 268 CONECT 89 88 269 CONECT 90 88 91 270 271 CONECT 91 90 93 92 272 CONECT 92 91 273 274 275 CONECT 93 91 94 276 277 CONECT 94 93 95 278 279 CONECT 95 94 96 97 280 CONECT 96 95 281 282 283 CONECT 97 95 98 284 285 CONECT 98 97 99 286 287 CONECT 99 98 100 288 289 CONECT 100 99 101 290 291 CONECT 101 100 102 292 293 CONECT 102 101 103 294 295 CONECT 103 102 104 296 297 CONECT 104 103 105 298 299 CONECT 105 104 106 300 CONECT 106 105 301 302 CONECT 107 108 75 109 303 CONECT 108 107 304 CONECT 109 107 110 305 306 CONECT 110 111 109 73 307 CONECT 111 110 112 CONECT 112 111 113 120 308 CONECT 113 112 114 CONECT 114 113 116 115 309 CONECT 115 114 310 311 312 CONECT 116 114 118 117 313 CONECT 117 116 314 CONECT 118 116 120 119 315 CONECT 119 118 316 CONECT 120 112 118 121 317 CONECT 121 120 318 CONECT 122 71 123 319 320 CONECT 123 124 122 125 321 CONECT 124 123 322 CONECT 125 68 123 126 323 CONECT 126 125 127 CONECT 127 126 128 134 324 CONECT 128 127 129 CONECT 129 128 130 325 326 CONECT 130 129 132 131 327 CONECT 131 130 328 CONECT 132 130 134 133 329 CONECT 133 132 330 CONECT 134 127 132 135 331 CONECT 135 134 332 CONECT 136 56 62 CONECT 137 50 138 333 334 CONECT 138 137 140 139 335 CONECT 139 138 336 CONECT 140 48 138 141 337 CONECT 141 140 338 CONECT 142 36 44 CONECT 143 29 144 339 340 CONECT 144 143 145 341 342 CONECT 145 27 146 144 343 CONECT 146 145 344 345 346 CONECT 147 24 27 CONECT 148 19 24 CONECT 149 1 CONECT 150 1 CONECT 151 2 CONECT 152 3 CONECT 153 3 CONECT 154 4 CONECT 155 4 CONECT 156 5 CONECT 157 5 CONECT 158 6 CONECT 159 6 CONECT 160 7 CONECT 161 7 CONECT 162 8 CONECT 163 8 CONECT 164 9 CONECT 165 9 CONECT 166 10 CONECT 167 10 CONECT 168 11 CONECT 169 11 CONECT 170 12 CONECT 171 12 CONECT 172 13 CONECT 173 13 CONECT 174 14 CONECT 175 15 CONECT 176 16 CONECT 177 17 CONECT 178 18 CONECT 179 18 CONECT 180 19 CONECT 181 20 CONECT 182 20 CONECT 183 21 CONECT 184 22 CONECT 185 23 CONECT 186 23 CONECT 187 25 CONECT 188 25 CONECT 189 26 CONECT 190 26 CONECT 191 29 CONECT 192 30 CONECT 193 30 CONECT 194 31 CONECT 195 32 CONECT 196 33 CONECT 197 33 CONECT 198 34 CONECT 199 35 CONECT 200 36 CONECT 201 37 CONECT 202 37 CONECT 203 38 CONECT 204 39 CONECT 205 40 CONECT 206 41 CONECT 207 42 CONECT 208 43 CONECT 209 44 CONECT 210 45 CONECT 211 45 CONECT 212 46 CONECT 213 47 CONECT 214 48 CONECT 215 50 CONECT 216 51 CONECT 217 51 CONECT 218 52 CONECT 219 53 CONECT 220 54 CONECT 221 54 CONECT 222 55 CONECT 223 55 CONECT 224 56 CONECT 225 57 CONECT 226 57 CONECT 227 58 CONECT 228 59 CONECT 229 60 CONECT 230 61 CONECT 231 63 CONECT 232 63 CONECT 233 63 CONECT 234 64 CONECT 235 64 CONECT 236 65 CONECT 237 66 CONECT 238 67 CONECT 239 67 CONECT 240 69 CONECT 241 69 CONECT 242 69 CONECT 243 71 CONECT 244 72 CONECT 245 72 CONECT 246 73 CONECT 247 75 CONECT 248 76 CONECT 249 76 CONECT 250 77 CONECT 251 78 CONECT 252 79 CONECT 253 79 CONECT 254 80 CONECT 255 80 CONECT 256 81 CONECT 257 81 CONECT 258 82 CONECT 259 83 CONECT 260 83 CONECT 261 83 CONECT 262 84 CONECT 263 84 CONECT 264 85 CONECT 265 86 CONECT 266 87 CONECT 267 87 CONECT 268 88 CONECT 269 89 CONECT 270 90 CONECT 271 90 CONECT 272 91 CONECT 273 92 CONECT 274 92 CONECT 275 92 CONECT 276 93 CONECT 277 93 CONECT 278 94 CONECT 279 94 CONECT 280 95 CONECT 281 96 CONECT 282 96 CONECT 283 96 CONECT 284 97 CONECT 285 97 CONECT 286 98 CONECT 287 98 CONECT 288 99 CONECT 289 99 CONECT 290 100 CONECT 291 100 CONECT 292 101 CONECT 293 101 CONECT 294 102 CONECT 295 102 CONECT 296 103 CONECT 297 103 CONECT 298 104 CONECT 299 104 CONECT 300 105 CONECT 301 106 CONECT 302 106 CONECT 303 107 CONECT 304 108 CONECT 305 109 CONECT 306 109 CONECT 307 110 CONECT 308 112 CONECT 309 114 CONECT 310 115 CONECT 311 115 CONECT 312 115 CONECT 313 116 CONECT 314 117 CONECT 315 118 CONECT 316 119 CONECT 317 120 CONECT 318 121 CONECT 319 122 CONECT 320 122 CONECT 321 123 CONECT 322 124 CONECT 323 125 CONECT 324 127 CONECT 325 129 CONECT 326 129 CONECT 327 130 CONECT 328 131 CONECT 329 132 CONECT 330 133 CONECT 331 134 CONECT 332 135 CONECT 333 137 CONECT 334 137 CONECT 335 138 CONECT 336 139 CONECT 337 140 CONECT 338 141 CONECT 339 143 CONECT 340 143 CONECT 341 144 CONECT 342 144 CONECT 343 145 CONECT 344 146 CONECT 345 146 CONECT 346 146 MASTER 0 0 0 0 0 0 0 0 346 0 710 0 END SMILES for NP0025166 (durinskiol A)[H]O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[C@]2([H])O[C@@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]3(O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@@]6(O[C@@]7(O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@]([H])(O[H])C7([H])[H])C([H])([H])C6([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[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])([H])[C@]1([H])O[H] INCHI for NP0025166 (durinskiol A)InChI=1S/C110H198O38/c1-10-12-14-16-18-20-21-22-24-26-28-33-79(118)80(119)52-77-47-72(116)60-109(146-77)40-41-110(148-109)65(6)36-38-74(147-110)46-71(115)48-81(120)90-56-84(123)95(129)98(132)93(141-90)57-85(124)102-97(131)83(122)51-76(139-102)45-68(112)37-39-75-50-86(125)103(136)107(8,144-75)58-73(117)59-108(9)104(143-105-100(134)96(130)88(127)61-137-105)87(126)53-78(145-108)54-91-92(142-106-101(135)99(133)94(128)66(7)138-106)55-82(121)89(140-91)49-67(111)32-29-31-63(4)42-69(113)44-70(114)43-64(5)35-34-62(3)30-27-25-23-19-17-15-13-11-2/h10-11,62-106,111-136H,1-2,12-61H2,3-9H3/t62-,63-,64-,65+,66+,67-,68-,69+,70+,71+,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84+,85-,86+,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,99-,100+,101-,102-,103+,104-,105-,106-,107+,108-,109-,110-/m0/s1 3D Structure for NP0025166 (durinskiol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C110H198O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2128.7560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2127.35611 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,7R)-2-[(2S)-2-[(2S,3S,4S,6S)-6-[(2S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(2S,3S,4S,6R)-4-hydroxy-6-{[(2R,3R,5S,6R)-5-hydroxy-6-[(2S,6S,8R,10R,12S,15S)-2,8,10-trihydroxy-6,12,15-trimethylpentacos-24-en-1-yl]-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl}-2-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]propyl]-6-methyloxan-2-yl]-2-hydroxybutyl]-3,4-dihydroxyoxan-2-yl]-2-hydroxyethyl]-7-[(1S,3S)-4-[(2S,5R,6S,8S,10S,12S)-10-[(2R,3S)-2,3-dihydroxyhexadec-15-en-1-yl]-12-hydroxy-5-methyl-1,7,9-trioxadispiro[5.1.5^{8}.2^{6}]pentadecan-2-yl]-1,3-dihydroxybutyl]oxepane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,7R)-2-[(2S)-2-[(2S,3S,4S,6S)-6-[(2S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-[(2R)-2-hydroxy-3-[(2S,3S,4S,6R)-4-hydroxy-6-{[(2R,3R,5S,6R)-5-hydroxy-6-[(2S,6S,8R,10R,12S,15S)-2,8,10-trihydroxy-6,12,15-trimethylpentacos-24-en-1-yl]-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl}-2-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]propyl]-6-methyloxan-2-yl]-2-hydroxybutyl]-3,4-dihydroxyoxan-2-yl]-2-hydroxyethyl]-7-[(1S,3S)-4-[(2S,5R,6S,8S,10S,12S)-10-[(2R,3S)-2,3-dihydroxyhexadec-15-en-1-yl]-12-hydroxy-5-methyl-1,7,9-trioxadispiro[5.1.5^{8}.2^{6}]pentadecan-2-yl]-1,3-dihydroxybutyl]oxepane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[C@]2([H])O[C@@](C([H])([H])[H])(C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]3(O[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])O[C@@]([H])([C@@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]5([H])O[C@@]6(O[C@@]7(O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])[C@]([H])(O[H])C7([H])[H])C([H])([H])C6([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[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])([H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C110H198O38/c1-10-12-14-16-18-20-21-22-24-26-28-33-79(118)80(119)52-77-47-72(116)60-109(146-77)40-41-110(148-109)65(6)36-38-74(147-110)46-71(115)48-81(120)90-56-84(123)95(129)98(132)93(141-90)57-85(124)102-97(131)83(122)51-76(139-102)45-68(112)37-39-75-50-86(125)103(136)107(8,144-75)58-73(117)59-108(9)104(143-105-100(134)96(130)88(127)61-137-105)87(126)53-78(145-108)54-91-92(142-106-101(135)99(133)94(128)66(7)138-106)55-82(121)89(140-91)49-67(111)32-29-31-63(4)42-69(113)44-70(114)43-64(5)35-34-62(3)30-27-25-23-19-17-15-13-11-2/h10-11,62-106,111-136H,1-2,12-61H2,3-9H3/t62-,63-,64-,65+,66+,67-,68-,69+,70+,71+,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84+,85-,86+,87-,88+,89+,90+,91+,92+,93+,94+,95-,96-,97-,98-,99-,100+,101-,102-,103+,104-,105-,106-,107+,108-,109-,110-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWPYDAUIDUQDNC-NBJMCODCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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