Structure Database (LMSD)

Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/26:1(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-docosenoyl)-6-O-(2,4S,6S-trimethyl-2E-docosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-docosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000037
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2085.82794
Formula
C132H244O16
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Saccharolipids [SL]
Acyltrehaloses [SL03]

String Representations

InChiKey (Click to copy)
GUPFPQAXRPAOHD-WYLMZAEBSA-N
InChi (Click to copy)
InChI=1S/C132H244O16/c1-18-23-28-33-38-43-48-53-57-58-59-60-65-69-74-79-84-89-94-109(9)99-113(13)103-117(17)130(140)147-125-122(136)123(145-128(138)115(15)101-111(11)97-107(7)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3)118(104-133)142-131(125)148-132-126(144-120(134)95-90-85-80-75-70-61-52-47-42-37-32-27-22-5)124(146-129(139)116(16)102-112(12)98-108(8)93-88-83-78-73-68-64-56-51-46-41-36-31-26-21-4)121(135)119(143-132)105-141-127(137)114(14)100-110(10)96-106(6)91-86-81-76-71-66-62-54-49-44-39-34-29-24-19-2/h100-103,106-113,118-119,121-126,131-133,135-136H,18-99,104-105H2,1-17H3/b114-100+,115-101+,116-102+,117-103+/t106-,107-,108-,109-,110-,111-,112-,113-,118+,119+,121+,122-,123+,124-,125+,126+,131+,132+/m0/s1
SMILES (Click to copy)
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1O[C@H](COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)[C@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@H]1OC(CCCCCCCCCCCCCCC)=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52929874

Calculated Physicochemical Properties

Heavy Atoms 148
Rings 2
Aromatic Rings 0
Rotatable Bonds 108
Van der Waals Molecular Volume 2384.32
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 41.75
Molar Refractivity 629.39

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Created at
-
Updated at
18th Nov 2021