Structure Database (LMSD)

O O O O O OH O HO O OH O O O O O O
Common Name
PAT18(26:1(2E)(2Me,4Me[S],6Me[S])/25:1(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-(2,4S,6S-trimethyl-2E-hexacosenoyl)-6-O-(2,4S,6S-trimethyl-2E-pentacosenoyl)-2'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-hexacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03001090
Formula
C145H270O16
Exact Mass
Calculate m/z
2268.03139
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)
AQXCFGHKMHGJSP-XOSGGZPYSA-N
InChi (Click to copy)
InChI=1S/C145H270O16/c1-18-23-28-33-38-43-48-53-58-62-66-71-75-80-85-90-95-100-105-120(7)110-124(11)114-128(15)141(151)158-136-131(117-146)155-144(138(135(136)149)160-143(153)130(17)116-126(13)112-122(9)107-102-97-92-87-82-77-73-68-64-60-55-50-45-40-35-30-25-20-3)161-145-139(157-133(147)108-103-98-93-88-83-78-69-57-52-47-42-37-32-27-22-5)137(159-142(152)129(16)115-125(12)111-121(8)106-101-96-91-86-81-76-72-67-63-59-54-49-44-39-34-29-24-19-2)134(148)132(156-145)118-154-140(150)127(14)113-123(10)109-119(6)104-99-94-89-84-79-74-70-65-61-56-51-46-41-36-31-26-21-4/h113-116,119-126,131-132,134-139,144-146,148-149H,18-112,117-118H2,1-17H3/b127-113+,128-114+,129-115+,130-116+/t119-,120-,121-,122-,123-,124-,125-,126-,131+,132+,134+,135-,136+,137-,138+,139+,144+,145+/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](COC(=O)/C(=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)/C)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)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 (#1763)
Actinomycetia (#1760)
Mycobacterial polyacyltrehalose generated by computational means

Other Databases

PubChem CID
52930927

Calculated Physicochemical Properties

Heavy Atoms 161
Rings 2
Aromatic Rings 0
Rotatable Bonds 121
Van der Waals Molecular Volume 2609.22
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 46.82
Molar Refractivity 689.41

Admin

Created at
-
Updated at
18th Nov 2021