Structure Database (LMSD)

Common Name
PAT16(22:1(2E)(2Me,4Me[S],6Me[S])/22:1(2E)(2Me,4Me[S],6Me[S])/25:1(2E)(2Me,4Me[S],6Me[S])/24:1(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-pentacosenoyl)-4'-O-(2,4S,6S-trimethyl-2E-tetracosenoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000033
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2099.84359
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)
DCJFCZLPFFYQCG-ALPRJEHSSA-N
InChi (Click to copy)
InChI=1S/C133H246O16/c1-18-23-28-33-38-43-48-53-57-59-61-66-70-75-80-85-90-95-110(9)100-114(13)104-118(17)131(141)148-126-123(137)124(146-129(139)116(15)102-112(11)98-108(7)93-88-83-79-74-69-65-60-58-54-49-44-39-34-29-24-19-2)119(105-134)143-132(126)149-133-127(145-121(135)96-91-86-81-76-71-62-52-47-42-37-32-27-22-5)125(147-130(140)117(16)103-113(12)99-109(8)94-89-84-78-73-68-64-56-51-46-41-36-31-26-21-4)122(136)120(144-133)106-142-128(138)115(14)101-111(10)97-107(6)92-87-82-77-72-67-63-55-50-45-40-35-30-25-20-3/h101-104,107-114,119-120,122-127,132-134,136-137H,18-100,105-106H2,1-17H3/b115-101+,116-102+,117-103+,118-104+/t107-,108-,109-,110-,111-,112-,113-,114-,119?,120?,122+,123?,124+,125?,126-,127+,132+,133+/m0/s1
SMILES (Click to copy)
O1C(CO)[C@@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)=O)C([C@H](OC(/C(/C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)=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 149
Rings 2
Aromatic Rings 0
Rotatable Bonds 109
Van der Waals Molecular Volume 2401.62
Topological Polar Surface Area 224.02
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 42.14
Molar Refractivity 634.01

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Updated at
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