Structure Database (LMSD)

OH O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(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])/26:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-octadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tetracosanoyl)-6-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001240
Formula
C144H270O17
Exact Mass
Calculate m/z
2272.026305
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)
JEGKVDYVRZHUNL-XEORNWNVSA-N
InChi (Click to copy)
InChI=1S/C144H270O17/c1-18-23-28-33-38-43-48-53-58-62-65-70-73-78-83-88-93-98-103-117(6)108-121(10)112-125(14)139(150)154-116-130-133(148)136(159-142(153)128(17)132(147)124(13)111-120(9)106-101-96-91-86-81-76-69-61-56-51-46-41-36-31-26-21-4)138(157-131(146)107-102-97-92-87-82-77-68-57-52-47-42-37-32-27-22-5)144(156-130)161-143-137(160-141(152)127(16)114-123(12)110-119(8)105-100-95-90-85-80-75-72-67-64-60-55-50-45-40-35-30-25-20-3)134(149)135(129(115-145)155-143)158-140(151)126(15)113-122(11)109-118(7)104-99-94-89-84-79-74-71-66-63-59-54-49-44-39-34-29-24-19-2/h112-114,117-124,128-130,132-138,143-145,147-149H,18-111,115-116H2,1-17H3/b125-112+,126-113+,127-114+/t117-,118-,119-,120-,121-,122-,123-,124-,128+,129+,130+,132+,133+,134-,135+,136-,137+,138+,143+,144+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)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
52931077

Calculated Physicochemical Properties

Heavy Atoms 161
Rings 2
Aromatic Rings 0
Rotatable Bonds 121
Van der Waals Molecular Volume 2603.35
Topological Polar Surface Area 244.25
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 45.77
Molar Refractivity 686.72

Admin

Created at
-
Updated at
2nd May 2024