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])/25:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001085
Formula
C144H268O16
Exact Mass
Calculate m/z
2254.01574
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)
GWMSEIHXIALJBM-PEPWDXPSSA-N
InChi (Click to copy)
InChI=1S/C144H268O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-89-94-99-104-119(7)109-123(11)113-127(15)140(150)157-135-130(116-145)154-143(137(134(135)148)159-142(152)129(17)115-125(13)111-121(9)106-101-96-91-84-79-74-70-65-61-56-51-46-41-36-31-26-21-4)160-144-138(156-132(146)107-102-97-92-87-82-77-68-57-52-47-42-37-32-27-22-5)136(158-141(151)128(16)114-124(12)110-120(8)105-100-95-90-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2)133(147)131(155-144)117-153-139(149)126(14)112-122(10)108-118(6)103-98-93-88-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3/h112-115,118-125,130-131,133-138,143-145,147-148H,18-111,116-117H2,1-17H3/b126-112+,127-113+,128-114+,129-115+/t118-,119-,120-,121-,122-,123-,124-,125-,130+,131+,133+,134-,135+,136-,137+,138+,143+,144+/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)CCCCCCCCCCCCCCCCCCC)/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/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
52930922

Calculated Physicochemical Properties

Heavy Atoms 160
Rings 2
Aromatic Rings 0
Rotatable Bonds 120
Van der Waals Molecular Volume 2591.92
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 46.43
Molar Refractivity 684.79

Admin

Created at
-
Updated at
18th Nov 2021