Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(26:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001053
Formula
C140H260O16
Exact Mass
Calculate m/z
2197.95314
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
QKSSGQRDYWSPKA-FDSFTNGDSA-N
InChi (Click to copy)
InChI=1S/C140H260O16/c1-18-23-28-33-38-43-48-53-58-62-63-68-72-77-82-86-91-96-101-116(8)106-120(12)110-124(16)137(147)154-132-129(143)127(113-149-135(145)122(14)108-118(10)104-114(6)99-94-89-84-79-74-69-65-59-54-49-44-39-34-29-24-19-2)151-140(134(132)152-128(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)156-139-133(155-138(148)125(17)111-121(13)107-117(9)102-97-92-87-81-76-71-67-61-56-51-46-41-36-31-26-21-4)130(144)131(126(112-141)150-139)153-136(146)123(15)109-119(11)105-115(7)100-95-90-85-80-75-70-66-60-55-50-45-40-35-30-25-20-3/h108-111,114-121,126-127,129-134,139-141,143-144H,18-107,112-113H2,1-17H3/b122-108+,123-109+,124-110+,125-111+/t114-,115-,116-,117-,118-,119-,120-,121-,126+,127+,129+,130-,131+,132-,133+,134+,139+,140+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930890

Calculated Physicochemical Properties

Heavy Atoms 156
Rings 2
Aromatic Rings 0
Rotatable Bonds 116
Van der Waals Molecular Volume 2522.72
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 44.87
Molar Refractivity 666.33

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Created at
-
Updated at
18th Nov 2021