Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000490
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)
VMPWEKVMAUVWHK-PEPWDXPSSA-N
InChi (Click to copy)
InChI=1S/C144H268O16/c1-18-23-28-33-38-43-48-53-57-61-65-69-74-78-83-88-93-98-103-118(6)108-122(10)112-126(14)139(149)153-117-131-133(147)136(158-141(151)128(16)114-124(12)110-120(8)105-100-95-90-85-80-76-71-67-63-59-55-50-45-40-35-30-25-20-3)138(156-132(146)107-102-97-92-87-82-73-52-47-42-37-32-27-22-5)144(155-131)160-143-137(159-142(152)129(17)115-125(13)111-121(9)106-101-96-91-86-81-77-72-68-64-60-56-51-46-41-36-31-26-21-4)134(148)135(130(116-145)154-143)157-140(150)127(15)113-123(11)109-119(7)104-99-94-89-84-79-75-70-66-62-58-54-49-44-39-34-29-24-19-2/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)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC)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
52930327

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