Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000159
Formula
C136H252O16
Exact Mass
Calculate m/z
2141.89054
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)
CFYYWIGQYZKICG-ANAVYACYSA-N
InChi (Click to copy)
InChI=1S/C136H252O16/c1-18-23-28-33-38-43-48-53-57-60-63-68-72-77-81-86-91-96-111(7)101-115(11)105-119(15)132(142)149-127-122(108-137)146-135(129(126(127)140)151-134(144)121(17)107-117(13)103-113(9)98-93-88-83-78-73-69-64-61-58-54-49-44-39-34-29-24-19-2)152-136-130(148-124(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)128(150-133(143)120(16)106-116(12)102-112(8)97-92-87-82-76-71-67-62-59-55-50-45-40-35-30-25-20-3)125(139)123(147-136)109-145-131(141)118(14)104-114(10)100-110(6)95-90-85-80-75-70-66-56-51-46-41-36-31-26-21-4/h104-107,110-117,122-123,125-130,135-137,139-140H,18-103,108-109H2,1-17H3/b118-104+,119-105+,120-106+,121-107+/t110-,111-,112-,113-,114-,115-,116-,117-,122+,123+,125+,126-,127+,128-,129+,130+,135+,136+/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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52929996

Calculated Physicochemical Properties

Heavy Atoms 152
Rings 2
Aromatic Rings 0
Rotatable Bonds 112
Van der Waals Molecular Volume 2453.52
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 43.31
Molar Refractivity 647.86

Admin

Created at
-
Updated at
18th Nov 2021