Showing NP-Card for Glc2Man9GlcNAc2 (NP0334361)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 23:20:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 23:20:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334361 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glc2Man9GlcNAc2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glc2man9glcnac2 is a member of the class of compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Glc2man9glcnac2 is soluble (in water) and a weakly acidic compound (based on its pKa). Glc2man9glcnac2 can be found in a number of food items such as breadnut tree seed, corn salad, napa cabbage, and spinach, which makes glc2man9glcnac2 a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334361 (Glc2Man9GlcNAc2)
Mrv1533007131517142D
215227 0 0 1 0 999 V2000
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76211 1 6 0 0 0
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78213 1 1 0 0 0
79214 1 6 0 0 0
80215 1 6 0 0 0
M END
3D SDF for NP0334361 (Glc2Man9GlcNAc2)
Mrv1533007131517142D
215227 0 0 1 0 999 V2000
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76211 1 6 0 0 0
77212 1 6 0 0 0
78213 1 1 0 0 0
79214 1 6 0 0 0
80215 1 6 0 0 0
M END
> <DATABASE_ID>
NP0334361
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1
> <INCHI_KEY>
WOMWJXMMBBXOSE-RRGLVIGNSA-N
> <FORMULA>
C81H136N2O67
> <MOLECULAR_WEIGHT>
2209.926
> <EXACT_MASS>
2208.729631927
> <JCHEM_ACCEPTOR_COUNT>
68
> <JCHEM_ATOM_COUNT>
286
> <JCHEM_AVERAGE_POLARIZABILITY>
201.46983356787337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <ALOGPS_LOGP>
-1.35
> <JCHEM_LOGP>
-23.465636146333335
> <ALOGPS_LOGS>
-0.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.527737537948768
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.33438342010695
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9477717037497753
> <JCHEM_POLAR_SURFACE_AREA>
1101.640000000001
> <JCHEM_REFRACTIVITY>
444.46179999999924
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334361 (Glc2Man9GlcNAc2)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 9.534 -40.201 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -40.040 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 -32.340 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 -33.110 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.001 -20.790 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -25.410 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 -42.350 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.336 -33.110 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.464 -40.502 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.003 -39.270 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 14.670 -33.110 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -27.720 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.001 -37.730 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -8.002 -32.340 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.335 -26.180 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.667 -41.580 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.002 -32.340 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.335 -46.200 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 -40.040 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.669 -40.040 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 14.670 -34.650 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.669 -26.180 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 -36.960 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.002 -30.800 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 -34.650 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.335 -44.660 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 -39.270 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.336 -39.270 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.337 -35.420 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.335 -35.420 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.336 -37.730 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 -23.100 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.667 -27.720 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 -36.960 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 6.668 -43.890 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.667 -40.040 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 -21.560 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 6.668 -30.030 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 -35.420 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.335 -30.800 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.001 -34.650 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.668 -46.970 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.335 -41.580 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.669 -36.960 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.334 -37.730 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.003 -33.110 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.002 -27.720 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.667 -35.420 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.335 -32.340 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.001 -48.510 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 6.668 -39.270 0.000 0.00 0.00 N+0 HETATM 83 N UNK 0 4.001 -46.970 0.000 0.00 0.00 N+0 HETATM 84 O UNK 0 -1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 14.670 -39.270 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 4.463 -19.712 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 17.338 -33.110 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 13.337 -27.720 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -5.335 -40.040 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -10.669 -32.340 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.668 -23.870 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 10.669 -44.660 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 1.334 -43.890 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 8.002 -41.580 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 10.669 -41.580 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 6.668 -19.250 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 16.004 -35.420 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 12.003 -25.410 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -6.668 -37.730 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -4.001 -23.870 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 9.336 -30.030 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 1.334 -33.110 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 4.001 -43.890 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 4.001 -37.730 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 4.001 -16.170 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 8.002 -40.040 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 13.337 -36.960 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 9.336 -23.870 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -6.668 -34.650 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 4.001 -19.250 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 8.002 -36.960 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 9.534 -22.939 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 -1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 -1.334 -37.730 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 6.668 -48.510 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 2.667 -49.280 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 5.335 -49.280 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 10.669 -32.340 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 8.002 -46.200 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 0.000 -18.480 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 12.003 -37.730 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 5.335 -23.100 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 -5.335 -27.720 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 13.337 -32.340 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 -2.667 -36.960 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -6.668 -33.110 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 4.001 -42.350 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 6.668 -33.110 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 2.667 -36.960 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 6.668 -42.350 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 1.334 -39.270 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 1.334 -20.790 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 -1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 6.668 -28.490 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 -1.334 -34.650 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 10.669 -35.420 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 -4.001 -30.030 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 -4.001 -33.110 0.000 0.00 0.00 O+0 HETATM 151 H UNK 0 0.000 -15.400 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 12.003 -40.810 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 5.335 -20.020 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 16.004 -33.880 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 12.003 -26.950 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.335 -38.500 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.336 -31.570 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 1.334 -40.810 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 9.336 -31.570 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 5.335 -38.500 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 2.667 -15.400 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 10.669 -38.500 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 8.002 -20.020 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 14.670 -36.190 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 10.669 -24.640 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.668 -36.190 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 0.000 -20.020 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.667 -24.640 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 8.002 -29.260 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 0.000 -33.880 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 2.667 -38.500 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 1.334 -17.710 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 8.002 -38.500 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 6.668 -22.330 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 13.337 -33.880 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 9.336 -26.950 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.335 -33.880 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 4.001 -17.710 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 9.336 -36.190 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 8.002 -24.640 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.334 -26.950 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 4.001 -40.810 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.334 -22.330 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.001 -26.950 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 6.668 -31.570 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 1.334 -36.190 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 12.003 -36.190 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 6.668 -26.950 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.335 -29.260 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.001 -36.190 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 6.668 -40.810 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 4.001 -31.570 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 2.667 -20.020 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 9.899 -35.626 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 5.335 -24.640 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 0.000 -24.640 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.667 -29.260 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 0.000 -38.500 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 10.669 -33.880 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 6.462 -27.720 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.667 -33.880 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 -4.001 -31.570 0.000 0.00 0.00 H+0 CONECT 1 15 CONECT 2 16 84 CONECT 3 17 85 CONECT 4 18 86 CONECT 5 19 87 CONECT 6 20 88 CONECT 7 21 89 CONECT 8 22 90 CONECT 9 23 91 CONECT 10 24 92 CONECT 11 25 93 CONECT 12 26 94 CONECT 13 28 126 CONECT 14 27 127 CONECT 15 1 82 95 CONECT 16 2 31 129 151 CONECT 17 3 32 130 152 CONECT 18 4 33 131 153 CONECT 19 5 34 134 154 CONECT 20 6 35 135 155 CONECT 21 7 37 136 156 CONECT 22 8 36 137 157 CONECT 23 9 38 132 158 CONECT 24 10 39 133 159 CONECT 25 11 58 128 160 CONECT 26 12 59 138 161 CONECT 27 14 40 139 162 CONECT 28 13 41 140 163 CONECT 29 42 68 83 164 CONECT 30 43 69 82 165 CONECT 31 16 44 96 166 CONECT 32 17 45 97 167 CONECT 33 18 46 98 168 CONECT 34 19 47 99 169 CONECT 35 20 48 100 170 CONECT 36 22 49 101 171 CONECT 37 21 50 102 172 CONECT 38 23 60 103 173 CONECT 39 24 61 104 174 CONECT 40 27 62 105 175 CONECT 41 28 63 106 176 CONECT 42 29 58 107 177 CONECT 43 30 59 108 178 CONECT 44 31 51 109 179 CONECT 45 32 52 110 180 CONECT 46 33 53 111 181 CONECT 47 34 64 112 182 CONECT 48 35 65 113 183 CONECT 49 36 66 114 184 CONECT 50 37 67 115 185 CONECT 51 44 71 116 186 CONECT 52 45 72 117 187 CONECT 53 46 73 118 188 CONECT 54 62 70 119 189 CONECT 55 60 74 120 190 CONECT 56 61 75 121 191 CONECT 57 63 76 122 192 CONECT 58 25 42 141 193 CONECT 59 26 43 142 194 CONECT 60 38 55 143 195 CONECT 61 39 56 144 196 CONECT 62 40 54 145 197 CONECT 63 41 57 146 198 CONECT 64 47 77 147 199 CONECT 65 48 78 148 200 CONECT 66 49 80 149 201 CONECT 67 50 79 150 202 CONECT 68 29 123 128 203 CONECT 69 30 138 141 204 CONECT 70 54 126 139 205 CONECT 71 51 129 143 206 CONECT 72 52 130 147 207 CONECT 73 53 131 148 208 CONECT 74 55 132 144 209 CONECT 75 56 133 149 210 CONECT 76 57 140 142 211 CONECT 77 64 127 134 212 CONECT 78 65 135 145 213 CONECT 79 67 136 146 214 CONECT 80 66 137 150 215 CONECT 81 83 124 125 CONECT 82 15 30 CONECT 83 29 81 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 12 CONECT 95 15 CONECT 96 31 CONECT 97 32 CONECT 98 33 CONECT 99 34 CONECT 100 35 CONECT 101 36 CONECT 102 37 CONECT 103 38 CONECT 104 39 CONECT 105 40 CONECT 106 41 CONECT 107 42 CONECT 108 43 CONECT 109 44 CONECT 110 45 CONECT 111 46 CONECT 112 47 CONECT 113 48 CONECT 114 49 CONECT 115 50 CONECT 116 51 CONECT 117 52 CONECT 118 53 CONECT 119 54 CONECT 120 55 CONECT 121 56 CONECT 122 57 CONECT 123 68 CONECT 124 81 CONECT 125 81 CONECT 126 13 70 CONECT 127 14 77 CONECT 128 25 68 CONECT 129 16 71 CONECT 130 17 72 CONECT 131 18 73 CONECT 132 23 74 CONECT 133 24 75 CONECT 134 19 77 CONECT 135 20 78 CONECT 136 21 79 CONECT 137 22 80 CONECT 138 26 69 CONECT 139 27 70 CONECT 140 28 76 CONECT 141 58 69 CONECT 142 59 76 CONECT 143 60 71 CONECT 144 61 74 CONECT 145 62 78 CONECT 146 63 79 CONECT 147 64 72 CONECT 148 65 73 CONECT 149 66 75 CONECT 150 67 80 CONECT 151 16 CONECT 152 17 CONECT 153 18 CONECT 154 19 CONECT 155 20 CONECT 156 21 CONECT 157 22 CONECT 158 23 CONECT 159 24 CONECT 160 25 CONECT 161 26 CONECT 162 27 CONECT 163 28 CONECT 164 29 CONECT 165 30 CONECT 166 31 CONECT 167 32 CONECT 168 33 CONECT 169 34 CONECT 170 35 CONECT 171 36 CONECT 172 37 CONECT 173 38 CONECT 174 39 CONECT 175 40 CONECT 176 41 CONECT 177 42 CONECT 178 43 CONECT 179 44 CONECT 180 45 CONECT 181 46 CONECT 182 47 CONECT 183 48 CONECT 184 49 CONECT 185 50 CONECT 186 51 CONECT 187 52 CONECT 188 53 CONECT 189 54 CONECT 190 55 CONECT 191 56 CONECT 192 57 CONECT 193 58 CONECT 194 59 CONECT 195 60 CONECT 196 61 CONECT 197 62 CONECT 198 63 CONECT 199 64 CONECT 200 65 CONECT 201 66 CONECT 202 67 CONECT 203 68 CONECT 204 69 CONECT 205 70 CONECT 206 71 CONECT 207 72 CONECT 208 73 CONECT 209 74 CONECT 210 75 CONECT 211 76 CONECT 212 77 CONECT 213 78 CONECT 214 79 CONECT 215 80 MASTER 0 0 0 0 0 0 0 0 215 0 454 0 END SMILES for NP0334361 (Glc2Man9GlcNAc2)[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O INCHI for NP0334361 (Glc2Man9GlcNAc2)InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 3D Structure for NP0334361 (Glc2Man9GlcNAc2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H136N2O67 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2209.9260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2208.72963 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-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}-6-({[(2S,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}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H136N2O67/c1-15(95)82-30-43(108)59(26(12-94)138-69(30)141-58-25(11-93)128-68(123)29(42(58)107)83-81(124)125)142-76-57(122)63(146-79-67(50(115)37(102)21(7-89)136-79)150-80-66(49(114)36(101)22(8-90)137-80)149-75-56(121)61(39(104)24(10-92)133-75)144-74-55(120)60(38(103)23(9-91)132-74)143-71-51(116)44(109)31(96)16(2-84)129-71)41(106)28(140-76)13-126-70-54(119)62(145-78-65(48(113)35(100)20(6-88)135-78)148-73-53(118)46(111)33(98)18(4-86)131-73)40(105)27(139-70)14-127-77-64(47(112)34(99)19(5-87)134-77)147-72-52(117)45(110)32(97)17(3-85)130-72/h16-80,83-94,96-123H,2-14H2,1H3,(H,82,95)(H,124,125)/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25?,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49?,50+,51-,52+,53+,54+,55-,56?,57+,58?,59?,60+,61?,62+,63+,64+,65+,66?,67?,68?,69?,70+,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WOMWJXMMBBXOSE-RRGLVIGNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB030888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 90657567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
