Structure Database (LMSD)

O O O O O OH O HO O OH O O OH O O O O
Common Name
PAT18(24:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[R],3OH[R],4Me[S],6Me[S])/26:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-6-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000888
Formula
C140H262O17
Exact Mass
Calculate m/z
2215.963705
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)
MLYOXNVYBDIBEL-JDZXRACGSA-N
InChi (Click to copy)
InChI=1S/C140H262O17/c1-18-23-28-33-38-43-48-53-58-62-63-68-71-76-81-86-91-96-101-115(8)106-119(12)110-123(16)137(148)156-133-130(145)131(154-135(146)121(14)108-117(10)104-113(6)99-94-89-84-79-74-69-65-59-54-49-44-39-34-29-24-19-2)125(111-141)151-139(133)157-140-134(153-127(142)103-98-93-88-83-78-73-64-57-52-47-42-37-32-27-22-5)132(155-136(147)122(15)109-118(11)105-114(7)100-95-90-85-80-75-70-66-60-55-50-45-40-35-30-25-20-3)129(144)126(152-140)112-150-138(149)124(17)128(143)120(13)107-116(9)102-97-92-87-82-77-72-67-61-56-51-46-41-36-31-26-21-4/h108-110,113-120,124-126,128-134,139-141,143-145H,18-107,111-112H2,1-17H3/b121-108+,122-109+,123-110+/t113-,114-,115-,116-,117-,118-,119-,120-,124+,125+,126+,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]([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)CCCCCCCCCCCCCCCCC)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O

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
52930725

Calculated Physicochemical Properties

Heavy Atoms 157
Rings 2
Aromatic Rings 0
Rotatable Bonds 117
Van der Waals Molecular Volume 2534.15
Topological Polar Surface Area 244.25
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 44.21
Molar Refractivity 668.25

Admin

Created at
-
Updated at
2nd May 2024