Showing NP-Card for (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol (NP0091931)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-05-11 18:52:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-05-11 18:52:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0091931 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol is an extremely weak basic (essentially neutral) compound (based on its pKa) (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol exists in all eukaryotes, ranging from yeast to humans. This pathway is of particular interest in humans, because defects in the glycosyltransferases involved lead to congenital disorders of N-glycosylation of proteins. It was first documented in 2000 (PMID: 11413487). In this pathway, (Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol is formed from (Mannosyl)6-(N-acetylglucosaminyl)2-diphosphodolichol via reaction with Dolichyl β-D-mannosyl phosphate (PMID: 16902246) (PMID: 17374880) (PMID: 20044567). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203432D
194202 0 0 1 0 999 V2000
13.2425 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.5280 -10.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol)
Mrv0541 02241203432D
194202 0 0 1 0 999 V2000
13.2425 -8.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0091931
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C138H230N2O52P2/c1-76(2)35-20-36-77(3)37-21-38-78(4)39-22-40-79(5)41-23-42-80(6)43-24-44-81(7)45-25-46-82(8)47-26-48-83(9)49-27-50-84(10)51-28-52-85(11)53-29-54-86(12)55-30-56-87(13)57-31-58-88(14)59-32-60-89(15)61-33-62-90(16)63-34-64-91(17)65-66-174-193(169,170)192-194(171,172)191-131-104(140-93(19)150)113(159)123(101(74-148)182-131)184-130-103(139-92(18)149)112(158)124(100(73-147)181-130)185-135-122(168)126(187-137-129(118(164)109(155)97(70-144)179-137)190-138-128(117(163)108(154)98(71-145)180-138)189-134-120(166)115(161)106(152)95(68-142)177-134)111(157)102(183-135)75-173-132-121(167)125(110(156)99(72-146)175-132)186-136-127(116(162)107(153)96(69-143)178-136)188-133-119(165)114(160)105(151)94(67-141)176-133/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,91,94-138,141-148,151-168H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-75H2,1-19H3,(H,139,149)(H,140,150)(H,169,170)(H,171,172)/b77-37+,78-39+,79-41+,80-43+,81-45+,82-47+,83-49+,84-51+,85-53+,86-55+,87-57+,88-59+,89-61+,90-63+/t91?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135+,136-,137-,138-/m1/s1
> <INCHI_KEY>
VNYRSEASZNQGSH-UDMAQEQJSA-N
> <FORMULA>
C138H230N2O52P2
> <MOLECULAR_WEIGHT>
2811.2325
> <EXACT_MASS>
2809.488988738
> <JCHEM_ACCEPTOR_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
308.439519060511
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <JCHEM_LOGP>
8.663933677666673
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1717817363756944
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7444953207602145
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
843.3800000000007
> <JCHEM_REFRACTIVITY>
719.1217000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
80
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 24.719 -16.458 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 24.720 -19.538 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 24.720 -21.078 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.386 -18.768 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.386 -21.848 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 22.052 -19.538 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.052 -21.078 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.386 -17.228 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 20.718 -18.768 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 20.718 -21.848 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 23.386 -23.388 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 26.053 -21.848 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 19.385 -19.538 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 19.385 -21.078 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.051 -18.768 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 18.051 -21.848 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.717 -19.538 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.717 -21.078 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 18.051 -17.228 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 19.385 -16.458 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 15.384 -18.768 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 15.384 -21.848 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 18.051 -23.388 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 15.384 -23.392 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 16.718 -24.160 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 14.051 -24.164 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.721 -25.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.054 -25.704 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.388 -26.472 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.716 -23.396 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 12.713 -21.856 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 12.721 -26.476 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 15.391 -28.012 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 18.056 -26.468 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 28.723 -23.383 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 30.058 -24.150 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 27.391 -24.155 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.061 -25.690 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 27.394 -25.695 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.729 -26.463 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.056 -23.388 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 26.061 -26.468 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 28.732 -28.003 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 31.396 -26.458 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 31.391 -23.378 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 26.064 -28.010 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 27.400 -28.776 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.733 -28.783 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.404 -30.316 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 24.737 -30.323 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 26.072 -31.090 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 23.397 -28.017 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 23.393 -26.477 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 23.405 -31.096 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 26.076 -32.630 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 28.739 -31.083 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 27.396 -33.387 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 28.733 -32.623 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 27.390 -34.927 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.064 -33.398 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 28.720 -35.703 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 30.057 -34.938 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 26.053 -35.692 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 24.723 -34.917 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 28.714 -37.243 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 31.388 -35.714 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 31.401 -32.634 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 32.746 -34.937 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 32.738 -33.397 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 34.083 -35.701 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 34.068 -32.621 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 35.413 -34.924 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 35.405 -33.384 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 34.091 -37.241 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 32.761 -38.017 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 36.750 -35.688 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 36.735 -32.608 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 34.060 -31.081 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 49.554 -14.969 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 50.863 -14.157 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 50.814 -12.618 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 36.000 -23.064 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 35.322 -24.447 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 35.141 -21.786 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 33.786 -24.552 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 33.605 -21.890 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 32.927 -23.273 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 37.537 -22.960 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 42.246 -22.700 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 41.567 -24.082 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 41.388 -21.421 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 40.030 -24.186 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 39.851 -21.524 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 39.173 -22.907 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 32.746 -20.612 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 33.424 -19.229 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 33.109 -25.935 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 36.181 -25.725 0.000 0.00 0.00 N+0 HETATM 99 O UNK 0 39.351 -25.568 0.000 0.00 0.00 O+0 HETATM 100 N UNK 0 42.424 -25.361 0.000 0.00 0.00 N+0 HETATM 101 O UNK 0 43.692 -22.654 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 38.994 -20.245 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 39.672 -18.863 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 35.504 -27.108 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 36.362 -28.387 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 33.967 -27.213 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 41.746 -26.744 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 42.603 -28.023 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 40.209 -26.847 0.000 0.00 0.00 O+0 HETATM 110 P UNK 0 44.419 -21.296 0.000 0.00 0.00 P+0 HETATM 111 O UNK 0 45.777 -22.023 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 45.146 -19.939 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 43.062 -20.569 0.000 0.00 0.00 O+0 HETATM 114 P UNK 0 43.012 -19.030 0.000 0.00 0.00 P+0 HETATM 115 O UNK 0 41.473 -19.079 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 44.552 -18.981 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 42.963 -17.491 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 44.272 -16.679 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 44.222 -15.139 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 45.531 -14.327 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 45.482 -12.788 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 46.888 -15.054 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 48.197 -14.242 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 120.055 -9.463 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 118.776 -10.322 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 117.393 -9.644 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 116.115 -10.502 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 119.951 -7.927 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 114.732 -9.824 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 125.377 -9.102 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 124.099 -9.961 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 122.716 -9.283 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 121.437 -10.141 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 125.273 -7.566 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 126.760 -9.780 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 113.454 -10.683 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 112.071 -10.005 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 110.792 -10.863 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 114.628 -8.288 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 109.410 -10.185 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 93.442 -11.269 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 92.164 -12.127 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 90.781 -11.449 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 89.503 -12.307 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 93.338 -9.732 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 88.120 -11.630 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 98.765 -10.907 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 97.486 -11.766 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 96.104 -11.088 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 94.825 -11.946 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 98.661 -9.371 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 104.087 -10.546 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 102.809 -11.405 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 101.426 -10.727 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 100.148 -11.585 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 103.983 -9.010 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 108.132 -11.044 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 106.749 -10.366 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 105.470 -11.224 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 109.306 -8.649 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 86.841 -12.488 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 85.459 -11.810 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 84.180 -12.669 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 88.016 -10.093 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 82.797 -11.991 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 81.519 -12.849 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 80.136 -12.171 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 78.858 -13.030 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 82.693 -10.454 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 77.475 -12.352 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 61.508 -13.435 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 60.229 -14.293 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 58.846 -13.615 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 57.568 -14.474 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 61.403 -11.898 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 56.185 -13.796 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 66.830 -13.074 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 65.552 -13.932 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 64.169 -13.254 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 62.890 -14.113 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 66.726 -11.537 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 72.153 -12.713 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 70.874 -13.571 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 69.491 -12.893 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 68.213 -13.752 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 72.048 -11.176 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 76.197 -13.210 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 74.814 -12.532 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 73.535 -13.391 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 77.371 -10.815 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 54.907 -14.654 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 53.524 -13.976 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 52.246 -14.835 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 56.081 -12.259 0.000 0.00 0.00 C+0 CONECT 1 8 CONECT 2 3 4 CONECT 3 2 5 12 CONECT 4 2 6 8 CONECT 5 3 7 11 CONECT 6 4 7 9 CONECT 7 5 6 10 CONECT 8 4 1 CONECT 9 6 CONECT 10 7 14 CONECT 11 5 CONECT 12 3 41 CONECT 13 14 15 CONECT 14 13 16 10 CONECT 15 13 17 19 CONECT 16 14 18 23 CONECT 17 15 18 21 CONECT 18 16 17 22 CONECT 19 15 20 CONECT 20 19 CONECT 21 17 CONECT 22 18 CONECT 23 16 25 CONECT 24 25 26 CONECT 25 24 27 23 CONECT 26 24 28 30 CONECT 27 25 29 34 CONECT 28 26 29 32 CONECT 29 27 28 33 CONECT 30 26 31 CONECT 31 30 CONECT 32 28 CONECT 33 29 CONECT 34 27 CONECT 35 36 37 CONECT 36 35 38 45 CONECT 37 35 39 41 CONECT 38 36 40 44 CONECT 39 37 40 42 CONECT 40 38 39 43 CONECT 41 37 12 CONECT 42 39 CONECT 43 40 47 CONECT 44 38 CONECT 45 36 87 CONECT 46 47 48 CONECT 47 46 49 43 CONECT 48 46 50 52 CONECT 49 47 51 56 CONECT 50 48 51 54 CONECT 51 49 50 55 CONECT 52 48 53 CONECT 53 52 CONECT 54 50 CONECT 55 51 CONECT 56 49 58 CONECT 57 58 59 CONECT 58 57 60 56 CONECT 59 57 61 63 CONECT 60 58 62 67 CONECT 61 59 62 65 CONECT 62 60 61 66 CONECT 63 59 64 CONECT 64 63 CONECT 65 61 CONECT 66 62 CONECT 67 60 69 CONECT 68 69 70 CONECT 69 68 71 67 CONECT 70 68 72 74 CONECT 71 69 73 78 CONECT 72 70 73 76 CONECT 73 71 72 77 CONECT 74 70 75 CONECT 75 74 CONECT 76 72 CONECT 77 73 CONECT 78 71 CONECT 79 80 123 CONECT 80 79 81 193 CONECT 81 80 CONECT 82 83 84 88 CONECT 83 82 85 98 CONECT 84 82 86 CONECT 85 83 87 97 CONECT 86 84 87 95 CONECT 87 85 86 45 CONECT 88 82 94 CONECT 89 90 91 101 CONECT 90 89 92 100 CONECT 91 89 93 CONECT 92 90 94 99 CONECT 93 91 94 102 CONECT 94 92 93 88 CONECT 95 86 96 CONECT 96 95 CONECT 97 85 CONECT 98 83 104 CONECT 99 92 CONECT 100 90 107 CONECT 101 89 110 CONECT 102 93 103 CONECT 103 102 CONECT 104 98 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 100 108 109 CONECT 108 107 CONECT 109 107 CONECT 110 111 112 113 101 CONECT 111 110 CONECT 112 110 CONECT 113 110 114 CONECT 114 115 116 117 113 CONECT 115 114 CONECT 116 114 CONECT 117 114 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 CONECT 123 122 79 CONECT 124 125 128 133 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 129 CONECT 128 124 CONECT 129 127 136 139 CONECT 130 131 134 135 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 124 CONECT 134 130 CONECT 135 130 CONECT 136 129 137 CONECT 137 136 138 CONECT 138 137 140 CONECT 139 129 CONECT 140 138 157 160 CONECT 141 142 145 150 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 146 CONECT 145 141 CONECT 146 144 161 164 CONECT 147 148 151 155 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 141 CONECT 151 147 CONECT 152 153 156 159 CONECT 153 152 154 CONECT 154 153 155 CONECT 155 154 147 CONECT 156 152 CONECT 157 140 158 CONECT 158 157 159 CONECT 159 158 152 CONECT 160 140 CONECT 161 146 162 CONECT 162 161 163 CONECT 163 162 165 CONECT 164 146 CONECT 165 163 166 169 CONECT 166 165 167 CONECT 167 166 168 CONECT 168 167 170 CONECT 169 165 CONECT 170 168 187 190 CONECT 171 172 175 180 CONECT 172 171 173 CONECT 173 172 174 CONECT 174 173 176 CONECT 175 171 CONECT 176 174 191 194 CONECT 177 178 181 185 CONECT 178 177 179 CONECT 179 178 180 CONECT 180 179 171 CONECT 181 177 CONECT 182 183 186 189 CONECT 183 182 184 CONECT 184 183 185 CONECT 185 184 177 CONECT 186 182 CONECT 187 170 188 CONECT 188 187 189 CONECT 189 188 182 CONECT 190 170 CONECT 191 176 192 CONECT 192 191 193 CONECT 193 192 80 CONECT 194 176 MASTER 0 0 0 0 0 0 0 0 194 0 404 0 END SMILES for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol)InChI=1S/C138H230N2O52P2/c1-76(2)35-20-36-77(3)37-21-38-78(4)39-22-40-79(5)41-23-42-80(6)43-24-44-81(7)45-25-46-82(8)47-26-48-83(9)49-27-50-84(10)51-28-52-85(11)53-29-54-86(12)55-30-56-87(13)57-31-58-88(14)59-32-60-89(15)61-33-62-90(16)63-34-64-91(17)65-66-174-193(169,170)192-194(171,172)191-131-104(140-93(19)150)113(159)123(101(74-148)182-131)184-130-103(139-92(18)149)112(158)124(100(73-147)181-130)185-135-122(168)126(187-137-129(118(164)109(155)97(70-144)179-137)190-138-128(117(163)108(154)98(71-145)180-138)189-134-120(166)115(161)106(152)95(68-142)177-134)111(157)102(183-135)75-173-132-121(167)125(110(156)99(72-146)175-132)186-136-127(116(162)107(153)96(69-143)178-136)188-133-119(165)114(160)105(151)94(67-141)176-133/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,91,94-138,141-148,151-168H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-75H2,1-19H3,(H,139,149)(H,140,150)(H,169,170)(H,171,172)/b77-37+,78-39+,79-41+,80-43+,81-45+,82-47+,83-49+,84-51+,85-53+,86-55+,87-57+,88-59+,89-61+,90-63+/t91?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135+,136-,137-,138-/m1/s1 3D Structure for NP0091931 ((Mannosyl)7-(N-acetylglucosaminyl)2-diphosphodolichol) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C138H230N2O52P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2811.2325 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2809.48899 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}[({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy({[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaen-1-yl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)OP(=O)(O)OP(=O)(O)OCCC(C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C138H230N2O52P2/c1-76(2)35-20-36-77(3)37-21-38-78(4)39-22-40-79(5)41-23-42-80(6)43-24-44-81(7)45-25-46-82(8)47-26-48-83(9)49-27-50-84(10)51-28-52-85(11)53-29-54-86(12)55-30-56-87(13)57-31-58-88(14)59-32-60-89(15)61-33-62-90(16)63-34-64-91(17)65-66-174-193(169,170)192-194(171,172)191-131-104(140-93(19)150)113(159)123(101(74-148)182-131)184-130-103(139-92(18)149)112(158)124(100(73-147)181-130)185-135-122(168)126(187-137-129(118(164)109(155)97(70-144)179-137)190-138-128(117(163)108(154)98(71-145)180-138)189-134-120(166)115(161)106(152)95(68-142)177-134)111(157)102(183-135)75-173-132-121(167)125(110(156)99(72-146)175-132)186-136-127(116(162)107(153)96(69-143)178-136)188-133-119(165)114(160)105(151)94(67-141)176-133/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,91,94-138,141-148,151-168H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-75H2,1-19H3,(H,139,149)(H,140,150)(H,169,170)(H,171,172)/b77-37+,78-39+,79-41+,80-43+,81-45+,82-47+,83-49+,84-51+,85-53+,86-55+,87-57+,88-59+,89-61+,90-63+/t91?,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,118+,119+,120+,121+,122+,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133-,134-,135+,136-,137-,138-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VNYRSEASZNQGSH-UDMAQEQJSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic 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 | HMDB0012123 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB028787 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-5166 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481375 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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