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])/25:1(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-pentacosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000039
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2127.87489
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NKDUKXXXUXCPMP-LBAGNLAZSA-N
InChi (Click to copy)
InChI=1S/C135H250O16/c1-18-23-28-33-38-43-48-53-57-59-61-63-68-72-77-82-87-92-97-112(9)102-116(13)106-120(17)133(143)150-128-125(139)126(148-131(141)118(15)104-114(11)100-110(7)95-90-85-81-76-71-67-62-60-58-54-49-44-39-34-29-24-19-2)121(107-136)145-134(128)151-135-129(147-123(137)98-93-88-83-78-73-64-52-47-42-37-32-27-22-5)127(149-132(142)119(16)105-115(12)101-111(8)96-91-86-80-75-70-66-56-51-46-41-36-31-26-21-4)124(138)122(146-135)108-144-130(140)117(14)103-113(10)99-109(6)94-89-84-79-74-69-65-55-50-45-40-35-30-25-20-3/h103-106,109-116,121-122,124-129,134-136,138-139H,18-102,107-108H2,1-17H3/b117-103+,118-104+,119-105+,120-106+/t109-,110-,111-,112-,113-,114-,115-,116-,121?,122?,124+,125?,126+,127?,128-,129+,134+,135+/m0/s1
SMILES (Click to copy)
O1C(CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=O)C([C@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)=O)[C@H]1O[C@H]1OC(COC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)=O)[C@@H](O)C(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

Calculated Physicochemical Properties

Heavy Atoms 151
Rings 2
Aromatic Rings 0
Rotatable Bonds 111
Van der Waals Molecular Volume 2436.22
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 42.92
Molar Refractivity 643.24

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Updated at
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