Structure Database (LMSD)
Common Name
PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/25:1(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-tetracosenoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000257
Formula
Exact Mass
Calculate m/z
2145.885455
Status
Active (generated by computational methods)
3D model of PAT16(24:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/22:1(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
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium
(#1763)
Actinomycetes
(#1760)
Mycobacterial polyacyltrehalose generated by computational means
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#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
String Representations
InChiKey (Click to copy)
ROZWXGOPOBSBJY-LWLOADPGSA-N
InChi (Click to copy)
InChI=1S/C135H252O17/c1-18-23-28-33-38-43-48-53-57-60-63-67-71-76-81-86-91-96-110(8)101-114(12)105-118(16)132(143)151-128-125(140)126(149-130(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)120(106-136)146-134(128)152-135-129(148-122(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(150-131(142)117(15)104-113(11)100-109(7)95-90-85-80-75-70-66-61-58-54-49-44-39-34-29-24-19-2)124(139)121(147-135)107-145-133(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/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]([C@@H]([C@@H](CO)O[C@@H]1O[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(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C)O
Other Databases
PubChem CID
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