Structure Database (LMSD)
Common Name
PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],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-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000640
Formula
Exact Mass
Calculate m/z
2233.97427
Status
Active (generated by computational methods)
3D model of PAT16(24:0(2Me[R],3OH[R],4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
RULHOEKGLLKIOO-DAPDEJSHSA-N
InChi (Click to copy)
InChI=1S/C140H264O18/c1-18-23-28-33-38-43-48-53-57-61-63-67-70-74-79-84-89-94-99-112(6)104-116(10)108-120(14)135(147)155-131-124(110-141)152-139(133(130(131)146)157-136(148)121(15)109-117(11)105-113(7)100-95-90-85-80-75-71-68-64-62-58-54-49-44-39-34-29-24-19-2)158-140-134(154-126(142)103-98-93-88-83-78-69-52-47-42-37-32-27-22-5)132(156-138(150)123(17)128(144)119(13)107-115(9)102-97-92-87-82-77-73-66-60-56-51-46-41-36-31-26-21-4)129(145)125(153-140)111-151-137(149)122(16)127(143)118(12)106-114(8)101-96-91-86-81-76-72-65-59-55-50-45-40-35-30-25-20-3/h108-109,112-119,122-125,127-134,139-141,143-146H,18-107,110-111H2,1-17H3/b120-108+,121-109+/t112-,113-,114-,115-,116-,117-,118-,119-,122+,123+,124+,125+,127+,128+,129+,130-,131+,132-,133+,134+,139+,140+/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@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)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
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
Mycobacterium
(#1763)
Actinomycetia
(#1760)
Mycobacterial polyacyltrehalose generated by computational means
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
158
Rings
2
Aromatic Rings
0
Rotatable Bonds
118
Van der Waals Molecular Volume
2545.58
Topological Polar Surface Area
264.48
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
18
logP
43.55
Molar Refractivity
670.18
Admin
Created at
-
Updated at
2nd May 2024