Structure Database (LMSD)

Common Name
3-Methoxyleprotene
Systematic Name
3-Methoxyl-phi,phi-Carotene
Synonyms
  • 3-Methoxy-isorenieratene
LM ID
LMPR01071042
Formula
C41H50O
Exact Mass
Calculate m/z
558.386165
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces argillaceus (#41951)
Actinomycetes (#1760)
Uncovering production of specialized metabolites by Streptomyces argillaceus: Activation of cryptic biosynthesis gene clusters using nutritional and genetic approaches.,
PLoS One, 2018
Pubmed ID: 29795673

String Representations

InChiKey (Click to copy)
AYJYTLZCTMNXDL-LWXSITGBSA-N
InChi (Click to copy)
InChI=1S/C41H50O/c1-29(18-14-20-31(3)22-26-39-34(6)25-24-33(5)36(39)8)16-12-13-17-30(2)19-15-21-32(4)23-27-40-35(7)28-41(42-11)38(10)37(40)9/h12-28H,1-11H3/b13-12+,18-14+,19-15+,26-22+,27-23+,29-16+,30-17+,31-20+,32-21+
SMILES (Click to copy)
C1(C)=C(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C=C/C2C(C)=CC=C(C)C=2C)\C)=C(C)C=C1OC

Other Databases

PubChem CID
171119026
Carotenoid ID
CA01231

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 640.53
Topological Polar Surface Area 9.23
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 11.73
Molar Refractivity 188.37

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022