Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000080
Formula
C137H254O16
Exact Mass
Calculate m/z
2155.90619
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)
XUWAJZDVIJIZRZ-QRGXGVFJSA-N
InChi (Click to copy)
InChI=1S/C137H254O16/c1-18-23-28-33-38-43-48-53-57-60-62-65-70-74-79-83-87-92-97-112(7)102-116(11)106-120(15)133(143)150-128-123(109-138)147-136(130(127(128)141)152-135(145)122(17)108-118(13)104-114(9)99-94-89-84-78-72-68-63-59-55-50-45-40-35-30-25-20-3)153-137-131(149-125(139)100-95-90-85-80-75-66-52-47-42-37-32-27-22-5)129(151-134(144)121(16)107-117(12)103-113(8)98-93-88-82-76-71-67-56-51-46-41-36-31-26-21-4)126(140)124(148-137)110-146-132(142)119(14)105-115(10)101-111(6)96-91-86-81-77-73-69-64-61-58-54-49-44-39-34-29-24-19-2/h105-108,111-118,123-124,126-131,136-138,140-141H,18-104,109-110H2,1-17H3/b119-105+,120-106+,121-107+,122-108+/t111-,112-,113-,114-,115-,116-,117-,118-,123+,124+,126+,127-,128+,129-,130+,131+,136+,137+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/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
52929917

Calculated Physicochemical Properties

Heavy Atoms 153
Rings 2
Aromatic Rings 0
Rotatable Bonds 113
Van der Waals Molecular Volume 2470.82
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 43.70
Molar Refractivity 652.47

Admin

Created at
-
Updated at
18th Nov 2021