Structure Database (LMSD)

Common Name
Plastochromanol-8
Systematic Name
(R)-2,7,8-trimethyl-2-((3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl)chroman-6-ol
Synonyms
LM ID
LMPR02020068
Status
Active
Exact Mass
Calculate m/z
750.63148
Formula
C53H82O2
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
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

String Representations

InChiKey (Click to copy)
PTMZTTPJFDLIOR-HCCCIJMNSA-N
InChi (Click to copy)
InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1
SMILES (Click to copy)
C1(O)=CC2CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C[H])OC=2C(C)=C1C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Natural 6-hydroxy-chromanols and -chromenols: structural diversity, biosynthetic pathways and health implications,
RSC Adv, 2018

Other Databases

PubChem CID
6438333

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 2
Aromatic Rings 1
Rotatable Bonds 24
Van der Waals Molecular Volume 878.38
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 17.21
Molar Refractivity 245.05

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Created at
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Updated at
19th Jul 2021