Structure Database (LMSD)

Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/24:0(2Me[S],3OH[S],4Me[S],6Me[S])/26:1(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-(2S,4S,6S-trimethyl-3S-hydroxy-tetracosanoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000045
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2131.869805
Formula
C134H250O17
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)
MBZBJWZBNLGHQN-YZRYGEDKSA-N
InChi (Click to copy)
InChI=1S/C134H250O17/c1-18-23-28-33-38-43-48-53-57-59-60-62-66-70-75-80-84-89-94-108(7)99-112(11)103-116(15)130(141)148-125-119(105-135)145-133(127(124(125)139)150-132(143)118(17)122(137)114(13)101-110(9)96-91-86-81-76-71-67-61-58-54-49-44-39-34-29-24-19-2)151-134-128(147-121(136)97-92-87-82-77-72-63-52-47-42-37-32-27-22-5)126(149-131(142)117(16)104-113(12)100-109(8)95-90-85-79-74-69-65-56-51-46-41-36-31-26-21-4)123(138)120(146-134)106-144-129(140)115(14)102-111(10)98-107(6)93-88-83-78-73-68-64-55-50-45-40-35-30-25-20-3/h102-104,107-114,118-120,122-128,133-135,137-139H,18-101,105-106H2,1-17H3/b115-102+,116-103+,117-104+/t107-,108-,109-,110-,111-,112-,113-,114-,118-,119+,120+,122-,123+,124-,125+,126-,127+,128+,133+,134+/m0/s1
SMILES (Click to copy)
O1[C@H](CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=O)[C@@H]([C@@H](OC([C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=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
52929882

Calculated Physicochemical Properties

Heavy Atoms 151
Rings 2
Aromatic Rings 0
Rotatable Bonds 111
Van der Waals Molecular Volume 2430.35
Topological Polar Surface Area 244.25
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 17
logP 41.87
Molar Refractivity 640.55

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Created at
-
Updated at
18th Nov 2021