Showing metabocard for Galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate (MMDBc0030173)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030173 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Galactosyl-glucosyl-heptosyl3-KDO2-lipid A-bisphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galactosyl-glucosyl-heptosyl3-kdo2-lipid A-bisphosphate is a component of LPS. Bacterial lipopolysaccharides (LPS) typically consist of a hydrophobic domain inserted into the outer membrane known as lipid A (or endotoxin), a phosphorylated "core" oligosaccharide and a distal polysaccharide (or O antigen). The core oligosaccharides are conceptually divided into two regions: inner core and outer core. The inner core is highly conserved, comprises three deoxy-D-manno-octulosonic acid (KDO) and L-glycero-D-manno-heptose (Hep) and is often phosphorylated. The inner core oligosaccharide plays a critical role in essential barrier function of the outer membrane. The outer core comprises a tri-hexose backbone modified with varying side-branch substitutions of hexose and acetamidohexose residues. The outer core provides an attachment site for O-antigen. The completed lipid A-KDO2 serves as the acceptor on which the core oligosaccharide chains are assembled by sequential glycosyl transfer from nucleotide sugar precursors. This process involves a co-ordinated complex of membrane-associated glycosyltransferases acting at the cytoplasmic face of the plasma membrane. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fdb300cc1d8>Mrv0541 05301214572D 272280 0 0 0 0 999 V2000 -9.6357 16.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5001 14.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4450 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2670 7.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 16.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5806 15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2077 15.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6993 14.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8730 3.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0382 6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 15.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3518 14.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9789 15.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4704 13.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0721 3.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1114 6.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 15.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5509 14.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1781 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220 1 221 1 M END 3D SDF for #<Metabolite:0x00007fdb300cc1d8>
Mrv0541 05301214572D
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-10.7372 -1.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4585 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 4.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8348 5.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -0.2488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 0.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1494 -1.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 0.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 -4.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6580 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4281 -0.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5114 -4.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1484 8.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 5.7634 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.7623 -0.7750 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
-5.8456 -4.7744 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
-8.9492 8.9340 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9450 7.9432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 8.7358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9747 3.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 0.2447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 4.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0939 0.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4121 1.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7772 5.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8639 -1.2135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9473 -5.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 0.7497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9450 0.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7120 -2.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 -0.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6408 -5.7918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6304 6.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8929 -1.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2926 0.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1967 -3.5518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 6.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7204 8.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4056 -3.2132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4863 -4.9498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -0.4242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7901 -2.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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134267 1 6 0 0 0
268135 1 0 0 0 0
269136 1 0 0 0 0
270137 1 0 0 0 0
271138 1 0 0 0 0
272139 1 0 0 0 0
M CHG 2 220 1 221 1
M END
> <DATABASE_ID>
MMDBc0030173
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C143H262N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,141,146-158,165-177,180-181,185-190H,7-83H2,1-6H3,(H5-2,144,145,159,160,178,179,182,183,184,191,192,193)/p+2/t84-,85-,86-,87-,88?,89?,90?,91+,92-,93+,94-,95?,96?,97-,98-,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?,139?,142-,143?/m1/s1
> <INCHI_KEY>
RGQOXTQVAZRKRV-OZMVRWPHSA-P
> <FORMULA>
C143H264N2O73P4
> <MOLECULAR_WEIGHT>
3303.4909
> <EXACT_MASS>
3301.595769912
> <JCHEM_ACCEPTOR_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
350.09211400306026
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
41
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_LOGP>
9.951365508666669
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
1204.390000000001
> <JCHEM_REFRACTIVITY>
769.6675000000022
> <JCHEM_ROTATABLE_BOND_COUNT>
120
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fdb300cc1d8>HEADER PROTEIN 30-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAY-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 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C+0 HETATM 98 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 145 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 146 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 0.000 0.000 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O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 0.000 0.000 0.000 0.00 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HETATM 235 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 236 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 237 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 238 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 239 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 240 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 241 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 242 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 243 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 244 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 245 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 257 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 258 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 259 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 260 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 261 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 262 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 263 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 264 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 265 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 266 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 267 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 268 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 269 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 270 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 271 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 272 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 84 CONECT 64 58 85 CONECT 65 59 86 CONECT 66 60 87 CONECT 67 61 101 CONECT 68 62 102 CONECT 69 84 99 CONECT 70 85 103 CONECT 71 86 100 CONECT 72 87 104 CONECT 73 88 143 CONECT 74 94 142 CONECT 75 89 146 CONECT 76 90 147 CONECT 77 91 148 CONECT 78 92 149 CONECT 79 95 150 CONECT 80 93 194 CONECT 81 96 196 CONECT 82 97 195 CONECT 83 98 197 CONECT 84 63 69 151 223 CONECT 85 64 70 152 224 CONECT 86 65 71 198 225 CONECT 87 66 72 199 226 CONECT 88 73 107 153 227 CONECT 89 75 120 154 228 CONECT 90 76 121 155 229 CONECT 91 77 122 156 230 CONECT 92 78 124 157 231 CONECT 93 80 123 158 232 CONECT 94 74 125 212 233 CONECT 95 79 108 200 234 CONECT 96 81 109 202 235 CONECT 97 82 110 201 236 CONECT 98 83 126 203 237 CONECT 99 69 144 159 CONECT 100 71 145 160 CONECT 101 67 161 198 CONECT 102 68 162 199 CONECT 103 70 163 204 CONECT 104 72 164 205 CONECT 105 127 134 144 238 CONECT 106 128 133 145 239 CONECT 107 88 121 165 240 CONECT 108 95 111 166 241 CONECT 109 96 112 167 242 CONECT 110 97 127 168 243 CONECT 111 108 115 169 244 CONECT 112 109 117 170 245 CONECT 113 114 116 171 246 CONECT 114 113 120 172 247 CONECT 115 111 135 173 248 CONECT 116 113 136 174 249 CONECT 117 112 137 175 250 CONECT 118 129 138 176 251 CONECT 119 130 139 177 252 CONECT 120 89 114 206 253 CONECT 121 90 107 213 254 CONECT 122 91 131 207 255 CONECT 123 93 132 208 256 CONECT 124 92 125 214 257 CONECT 125 94 124 209 258 CONECT 126 98 128 215 259 CONECT 127 105 110 204 260 CONECT 128 106 126 205 261 CONECT 129 118 131 211 262 CONECT 130 119 132 210 263 CONECT 131 122 129 216 264 CONECT 132 123 130 217 265 CONECT 133 106 195 203 266 CONECT 134 105 201 218 267 CONECT 135 115 196 200 268 CONECT 136 116 194 206 269 CONECT 137 117 202 210 270 CONECT 138 118 207 209 271 CONECT 139 119 208 211 272 CONECT 140 142 178 179 CONECT 141 143 180 181 CONECT 142 74 140 197 214 CONECT 143 73 141 212 213 CONECT 144 99 105 CONECT 145 100 106 CONECT 146 75 CONECT 147 76 CONECT 148 77 CONECT 149 78 CONECT 150 79 CONECT 151 84 CONECT 152 85 CONECT 153 88 CONECT 154 89 CONECT 155 90 CONECT 156 91 CONECT 157 92 CONECT 158 93 CONECT 159 99 CONECT 160 100 CONECT 161 101 CONECT 162 102 CONECT 163 103 CONECT 164 104 CONECT 165 107 CONECT 166 108 CONECT 167 109 CONECT 168 110 CONECT 169 111 CONECT 170 112 CONECT 171 113 CONECT 172 114 CONECT 173 115 CONECT 174 116 CONECT 175 117 CONECT 176 118 CONECT 177 119 CONECT 178 140 CONECT 179 140 CONECT 180 141 CONECT 181 141 CONECT 182 219 CONECT 183 219 CONECT 184 219 CONECT 185 220 CONECT 186 220 CONECT 187 220 CONECT 188 221 CONECT 189 221 CONECT 190 221 CONECT 191 222 CONECT 192 222 CONECT 193 222 CONECT 194 80 136 CONECT 195 82 133 CONECT 196 81 135 CONECT 197 83 142 CONECT 198 86 101 CONECT 199 87 102 CONECT 200 95 135 CONECT 201 97 134 CONECT 202 96 137 CONECT 203 98 133 CONECT 204 103 127 CONECT 205 104 128 CONECT 206 120 136 CONECT 207 122 138 CONECT 208 123 139 CONECT 209 125 138 CONECT 210 130 137 CONECT 211 129 139 CONECT 212 94 143 CONECT 213 121 143 CONECT 214 124 142 CONECT 215 126 219 CONECT 216 131 220 CONECT 217 132 221 CONECT 218 134 222 CONECT 219 182 183 184 215 CONECT 220 185 186 187 216 CONECT 221 188 189 190 217 CONECT 222 191 192 193 218 CONECT 223 84 CONECT 224 85 CONECT 225 86 CONECT 226 87 CONECT 227 88 CONECT 228 89 CONECT 229 90 CONECT 230 91 CONECT 231 92 CONECT 232 93 CONECT 233 94 CONECT 234 95 CONECT 235 96 CONECT 236 97 CONECT 237 98 CONECT 238 105 CONECT 239 106 CONECT 240 107 CONECT 241 108 CONECT 242 109 CONECT 243 110 CONECT 244 111 CONECT 245 112 CONECT 246 113 CONECT 247 114 CONECT 248 115 CONECT 249 116 CONECT 250 117 CONECT 251 118 CONECT 252 119 CONECT 253 120 CONECT 254 121 CONECT 255 122 CONECT 256 123 CONECT 257 124 CONECT 258 125 CONECT 259 126 CONECT 260 127 CONECT 261 128 CONECT 262 129 CONECT 263 130 CONECT 264 131 CONECT 265 132 CONECT 266 133 CONECT 267 134 CONECT 268 135 CONECT 269 136 CONECT 270 137 CONECT 271 138 CONECT 272 139 MASTER 0 0 0 0 0 0 0 0 272 0 560 0 END SMILES for #<Metabolite:0x00007fdb300cc1d8>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007fdb300cc1d8>InChI=1S/C143H262N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,141,146-158,165-177,180-181,185-190H,7-83H2,1-6H3,(H5-2,144,145,159,160,178,179,182,183,184,191,192,193)/p+2/t84-,85-,86-,87-,88?,89?,90?,91+,92-,93+,94-,95?,96?,97-,98-,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?,139?,142-,143?/m1/s1 3D Structure for #<Metabolite:0x00007fdb300cc1d8> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C143H264N2O73P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3303.4909 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3301.595769912 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-6-[(1S)-2-{[6-(1,2-dihydroxyethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])(C([H])(O)CO)C([H])(O)C([H])(O)C6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])OC([H])(COC7([H])OC([H])(CO)C([H])(O)C([H])(O)C7([H])O)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C143H262N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,141,146-158,165-177,180-181,185-190H,7-83H2,1-6H3,(H5-2,144,145,159,160,178,179,182,183,184,191,192,193)/p+2/t84-,85-,86-,87-,88?,89?,90?,91+,92-,93+,94-,95?,96?,97-,98-,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?,139?,142-,143?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RGQOXTQVAZRKRV-OZMVRWPHSA-P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 25201355 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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