Metabolite Sennidin A

Name

Sennidin A

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O8793FIM31

CAS number

Not Available

Weight

Average: 538.464
Monoisotopic: 538.08999678

Chemical Formula

C₃₀H₁₈O₁₀

InChI Key

JPMRHWLJLNKRTJ-UHFFFAOYSA-N

InChI

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)

IUPAC Name

9-(2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid

SMILES

OC(=O)C1=CC(O)=C2C(=C1)C(C1C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(C=C13)C(O)=O)C1=CC=CC(O)=C1C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000090000-16d225bb3731cf36ec02
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-ac045e98c208d77d32ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004v-0000930000-49e8746375ed56aa56c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0000090000-46f49efa998c728e3892
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03mi-0002390000-2385732d977b9b4abff7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-0000920000-d530c8914e6939cecd1b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.86995	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.76537	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.53313	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 109503
ChEMBL: CHEMBL227796

Predicted Properties

Property	Value	Source
Water Solubility	0.0138 mg/mL	ALOGPS
logP	3.63	ALOGPS
logP	7.02	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	-5.6	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	189.66 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	141.15 m³·mol^-1	Chemaxon
Polarizability	50.6 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Sennidin A

Structure for Sennidin A

Collision Cross Sections (CCS)