Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000347
Formula
C135H250O16
Exact Mass
Calculate m/z
2127.87489
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)
TYMFNDHLWTWWHD-SRLQJIPHSA-N
InChi (Click to copy)
InChI=1S/C135H250O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-76-79-84-89-94-109(6)99-113(10)103-117(14)130(140)144-108-122-124(138)127(149-132(142)119(16)105-115(12)101-111(8)96-91-86-82-77-71-67-62-60-58-54-49-44-39-34-29-24-19-2)129(147-123(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)135(146-122)151-134-128(150-133(143)120(17)106-116(13)102-112(9)97-92-87-81-75-70-66-56-51-46-41-36-31-26-21-4)125(139)126(121(107-136)145-134)148-131(141)118(15)104-114(11)100-110(7)95-90-85-80-74-69-65-55-50-45-40-35-30-25-20-3/h103-106,109-116,121-122,124-129,134-136,138-139H,18-102,107-108H2,1-17H3/b117-103+,118-104+,119-105+,120-106+/t109-,110-,111-,112-,113-,114-,115-,116-,121+,122+,124+,125-,126+,127-,128+,129+,134+,135+/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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)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
52930184

Calculated Physicochemical Properties

Heavy Atoms 151
Rings 2
Aromatic Rings 0
Rotatable Bonds 111
Van der Waals Molecular Volume 2436.22
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 42.92
Molar Refractivity 643.24

Admin

Created at
-
Updated at
18th Nov 2021