Structure Database (LMSD)

Common Name
Mutatoxanthin pyropheophorbide A ester
Systematic Name
(3S,5R,8RS,3'R)-3'-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate]-5,8-Epoxy-5,8-dihydro-β,β-carotene-3,3'-diol
Synonyms
LM ID
LMPR01070852
Formula
C73H88N4O5
Exact Mass
Calculate m/z
1100.675471
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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
Haliotis diversicolor aquatilis (#37770)
Gastropoda (#6448)
Novel carotenoid pyropheophorbide A esters from abalone,
Tetrahedron Letts, 2011

String Representations

InChiKey (Click to copy)
JFSYCDKQTQIZSC-TWCMVOQBSA-N
InChi (Click to copy)
InChI=1S/C73H88N4O5/c1-17-53-47(8)58-35-60-49(10)55(69(76-60)56-34-64(79)68-50(11)61(77-70(56)68)37-63-54(18-2)48(9)59(75-63)36-62(53)74-58)30-32-67(80)81-52-33-46(7)57(71(12,13)41-52)31-29-44(5)26-21-25-42(3)23-19-20-24-43(4)27-22-28-45(6)65-38-66-72(14,15)39-51(78)40-73(66,16)82-65/h17,19-29,31,35-38,49,51-52,55,65,74,77-78H,1,18,30,32-34,39-41H2,2-16H3/b20-19+,25-21+,27-22+,31-29+,42-23+,43-24+,44-26+,45-28+,58-35-,59-36-,60-35-,61-37-,62-36-,63-37-,69-56-/t49-,51-,52+,55-,65?,73+/m0/s1
SMILES (Click to copy)
C1C(C)(C)C2=CC(O[C@]2(C)C[C@H]1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](OC(=O)CC[C@@H]2C3N=C(C=C4C(C)=C(C=C)C(=CC5=NC(C(CC)=C5C)=CC5NC6C=3CC(=O)C=6C=5C)N4)[C@H]2C)CC1(C)C

Other Databases

PubChem CID
136731678
Carotenoid ID
CA00567

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 9
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 1176.55
Topological Polar Surface Area 127.44
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 17.83
Molar Refractivity 340.87

Admin

Created at
17th Nov 2021
Updated at
17th Dec 2021