Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT16(25:1(2E)(2Me,4Me[S],6Me[S])/24:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000309
Formula
C139H258O16
Exact Mass
Calculate m/z
2183.93749
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)
YRDNXMPOGFFODB-IBBQFVBFSA-N
InChi (Click to copy)
InChI=1S/C139H258O16/c1-18-23-28-33-38-43-48-53-57-61-65-70-74-79-84-89-94-99-114(7)104-118(11)108-122(15)135(145)152-130-125(111-140)149-138(132(129(130)143)154-137(147)124(17)110-120(13)106-116(9)101-96-91-86-81-76-72-67-63-59-55-50-45-40-35-30-25-20-3)155-139-133(151-127(141)102-97-92-87-82-77-68-52-47-42-37-32-27-22-5)131(153-136(146)123(16)109-119(12)105-115(8)100-95-90-85-80-75-71-66-62-58-54-49-44-39-34-29-24-19-2)128(142)126(150-139)112-148-134(144)121(14)107-117(10)103-113(6)98-93-88-83-78-73-69-64-60-56-51-46-41-36-31-26-21-4/h107-110,113-120,125-126,128-133,138-140,142-143H,18-106,111-112H2,1-17H3/b121-107+,122-108+,123-109+,124-110+/t113-,114-,115-,116-,117-,118-,119-,120-,125+,126+,128+,129-,130+,131-,132+,133+,138+,139+/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](CO)O[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)/C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)/C)O1)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)OC(=O)CCCCCCCCCCCCCCC

References

Taxonomy Information

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

Other Databases

PubChem CID
52930146

Calculated Physicochemical Properties

Heavy Atoms 155
Rings 2
Aromatic Rings 0
Rotatable Bonds 115
Van der Waals Molecular Volume 2505.42
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 44.48
Molar Refractivity 661.71

Admin

Created at
-
Updated at
18th Nov 2021