Structure Database (LMSD)

OH O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000529
Formula
C135H252O17
Exact Mass
Calculate m/z
2145.885455
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)
TXNSXERQNDWNNP-LWLOADPGSA-N
InChi (Click to copy)
InChI=1S/C135H252O17/c1-18-23-28-33-38-43-48-53-57-60-63-67-71-76-80-85-90-95-109(7)100-113(11)104-117(15)131(142)149-126-120(106-136)146-134(128(125(126)140)151-132(143)118(16)105-114(12)101-110(8)96-91-86-81-75-70-66-61-58-54-49-44-39-34-29-24-19-2)152-135-129(148-122(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(150-133(144)119(17)123(138)115(13)102-111(9)97-92-87-82-77-72-68-62-59-55-50-45-40-35-30-25-20-3)124(139)121(147-135)107-145-130(141)116(14)103-112(10)99-108(6)94-89-84-79-74-69-65-56-51-46-41-36-31-26-21-4/h103-105,108-115,119-121,123-129,134-136,138-140H,18-102,106-107H2,1-17H3/b116-103+,117-104+,118-105+/t108-,109-,110-,111-,112-,113-,114-,115-,119+,120+,121+,123+,124+,125-,126+,127-,128+,129+,134+,135+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCCCCCCCCC)/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Pubmed ID: 38456226
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930366

Calculated Physicochemical Properties

Heavy Atoms 152
Rings 2
Aromatic Rings 0
Rotatable Bonds 112
Van der Waals Molecular Volume 2447.65
Topological Polar Surface Area 244.25
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 42.26
Molar Refractivity 645.17

Admin

Created at
-
Updated at
2nd May 2024