Structure database (LMSD)

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LM IDLMPR03090024
Common NameManβ1-4GlcNAcβ1-4GlcNAc-PP-Dol-20
Systematic Nameβ-D-mannosyldiacetylchitobiosyldiphosphodolichol-20
Synonyms-
Exact Mass
2109.4225 (neutral)    Calculate m/z:
FormulaC122H202N2O22P2
CategoryPrenol Lipids [PR]
Main ClassPolyprenols [PR03]
Sub ClassDolichol diphosphates [PR0309]
PubChem CID70698925
InChIKeyDIUBVDNAHFKZAP-LLKDIEFFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C122H202N2O22P2/c1-86(2)43-24-44-87(3)45-25-46-88(4)47-26-48-89(5)49-27
-50-90(6)51-28-52-91(7)53-29-54-92(8)55-30-56-93(9)57-31-58-94(10)59-32-60-95(11
)61-33-62-96(12)63-34-64-97(13)65-35-66-98(14)67-36-68-99(15)69-37-70-100(16)71-
38-72-101(17)73-39-74-102(18)75-40-76-103(19)77-41-78-104(20)79-42-80-105(21)81-
82-139-147(135,136)146-148(137,138)145-121-112(124-107(23)129)115(132)118(110(85
-127)142-121)143-120-111(123-106(22)128)114(131)119(109(84-126)141-120)144-122-1
17(134)116(133)113(130)108(83-125)140-122/h43,45,47,49,51,53,55,57,59,61,63,65,6
7,69,71,73,75,77,79,105,108-122,125-127,130-134H,24-42,44,46,48,50,52,54,56,58,6
0,62,64,66,68,70,72,74,76,78,80-85H2,1-23H3,(H,123,128)(H,124,129)(H,135,136)(H,
137,138)/b87-45+,88-47+,89-49-,90-51-,91-53-,92-55-,93-57-,94-59-,95-61-,96-63-,
97-65-,98-67-,99-69-,100-71-,101-73-,102-75-,103-77-,104-79-/t105-,108?,109?,110
?,111?,112?,113+,114+,115+,116-,117?,118+,119+,120-,121-,122-/m0/s1
SMILESO(P(O)(=O)OP(O)(=O)OCC[C@H](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)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/CC/C=C(\C)/CC/C=C(\C)/C)\C)C
)[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@
H](O)C2NC(=O)C)[C@H](O)C1NC(=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms148Rings3Aromatic Rings0Rotatable Bonds74
 van der Waals
Molecular Volume
2281.68Topological Polar
Surface Area
374.69Hydrogen
Bond Donors
12Hydrogen
Bond Acceptors
22
 logP33.60Molar
Refractivity
615.65