Structure database (LMSD)

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LM IDLMSL03000560
Common NamePAT16(24:0(2Me[S],3OH[S],4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],
6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name2-O-hexadecanoyl-3-O-(2S,4S,6S-trimethyl-3S-hydroxy-tetracosanoyl)-6-O-(2,4S,
6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-
(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms-
Exact Mass
2201.9481 (neutral)    Calculate m/z:
FormulaC139H260O17
CategorySaccharolipids [SL]
Main ClassAcyltrehaloses [SL03]
Sub Class-
PubChem CID52930397
InChIKeyLJBHHERDVLWBPY-NSDJPLDUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C139H260O17/c1-18-23-28-33-38-43-48-53-57-61-63-67-71-75-80-84-89-94-99-113(7)104-117(11)108-121(15)135(146)153-130-124(110-140)150-138(132(129(130)144)155-136(147)122(16)109-118(12)105-114(8)100-95-90-85-79-74-70-66-62-58-54-49-44-39-34-29-24-19-2)156-139-133(152-126(141)102-97-92-87-82-77-68-52-47-42-37-32-27-22-5)131(154-137(148)123(17)127(142)119(13)106-115(9)101-96-91-86-81-76-72-65-60-56-51-46-41-36-31-26-21-4)128(143)125(151-139)111-149-134(145)120(14)107-116(10)103-112(6)98-93-88-83-78-73-69-64-59-55-50-45-40-35-30-25-20-3/h107-109,112-119,123-125,127-133,138-140,142-144H,18-106,110-111H2,1-17H3/b120-107+,121-108+,122-109+/t112-,113-,114-,115-,116-,117-,118-,119-,123-,124+,125+,127-,128+,129-,130+,131-,132+,133+,138+,139+/m0/s1
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SMILES
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1O[C@H](COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@@H](O)[C@H](OC([C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)[C@H]1OC(CCCCCCCCCCCCCCC)=O)O
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms156Rings2Aromatic Rings0Rotatable Bonds116
 van der Waals
Molecular Volume
2516.85Topological Polar
Surface Area
244.25Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
17
 logP43.82Molar
Refractivity
663.63