Structure Database (LMSD)

Common Name
Ternatin C1
Systematic Name
Synonyms
LM ID
LMPK12010329
Status
Active
Exact Mass
Calculate m/z
1329.335735
Formula


Download as...
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)
FXZMULPLRTXRTF-XSNITHBASA-O
InChi (Click to copy)
InChI=1S/C60H64O34/c61-19-35-44(71)48(75)53(80)58(91-35)88-32-13-25(56-34(17-29-30(64)15-27(63)16-31(29)87-56)90-60-55(82)51(78)47(74)38(94-60)22-85-42(69)18-39(65)66)14-33(43(32)70)89-59-54(81)50(77)46(73)37(93-59)21-84-41(68)12-6-24-3-9-28(10-4-24)86-57-52(79)49(76)45(72)36(92-57)20-83-40(67)11-5-23-1-7-26(62)8-2-23/h1-17,35-38,44-55,57-61,71-82H,18-22H2,(H4-,62,63,64,65,66,67,70)/p+1/b12-6+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C7C=CC(O)=CC=7)=O)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 94
Rings 9
Aromatic Rings 5
Rotatable Bonds 25
Van der Waals Molecular Volume 1128.20
Topological Polar Surface Area 553.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 34
logP 3.34
Molar Refractivity 317.32

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Created at
-
Updated at
20th Dec 2021