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Ternatin B4

CAT: 0931-T39174Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39174Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
172854-68-1
Target
Others
Related Pathways
Others
Bioactivity
Ternatin B4, an anthocyanin extracted from Clitoria ternatea L. (Leguminosae) flowers, exhibits specific chemical properties.
Smiles
OCC1OC(Oc2ccc(C=CC(=O)OCC3OC(Oc4cc(cc(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)c4O)-c4[o+]c5cc(O)cc(O)c5cc4OC4OC(COC(=O)CC([O-])=O)C(O)C(O)C4O)C(O)C(O)C3O)cc2)C(O)C(O)C1O |w:33.32,11.11|
Molecular Formula
C60H64O34
Molecular Weight
1329.138
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ternatin B4
CAS Number172854-68-1
PubChem CID146673139
IUPAC Name3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoate
Molecular FormulaC60H64O34
Molecular Weight1329.1
Topological Polar Surface Area538
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count33
Rotatable Bond Count24
Heavy Atom Count94
Formal Charge0
Complexity2490
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=CC(=C3)C4=[O+]C5=CC(=CC(=C5C=C4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)[O-])O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C60H64O34/c61-19-35-44(71)48(75)52(79)57(91-35)86-28-9-3-24(4-10-28)6-12-41(68)84-21-37-46(73)50(77)54(81)59(93-37)89-33-14-25(13-32(43(33)70)88-58-53(80)49(76)45(72)36(92-58)20-83-40(67)11-5-23-1-7-26(62)8-2-23)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/h1-17,35-38,44-55,57-61,71-82H,18-22H2,(H4-,62,63,64,65,66,67,70)/b12-6+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1
InChIKey
LPANCZMXTVCHJO-XSNITHBASA-N
Chemical Structure
2D Structure
2D structure of Ternatin B4
CAS: 172854-68-1
CID: 146673139
Formula: C60H64O34
MW: 1329.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1329.1
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count33
Rotatable Bond Count24
Exact Mass1328.3278991
Monoisotopic Mass1328.3278991
Topological Polar Surface Area538 Ų
Heavy Atom Count94
Formal Charge0
Complexity2490
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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