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Phytochelatin 6

CAT: 0931-T81473-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81473-02Size:50 mg
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CAS Number
99478-30-5
Bioactivity
Phytochelatin 6, a metal-binding compound synthesized by plants, can potentially decrease the bioavailability of dietary toxic metals, including cadmium [1].
Smiles
[C@H](NC([C@@H](NC(CC[C@H](NC([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CS)=O)C(O)=O)=O)CS)=O)(CCC(N[C@H](C(N[C@@H](CCC(N[C@H](C(N[C@@H](CCC(N[C@H](C(N[C@@H](CCC(N[C@H](C(NCC(O)=O)=O)CS)=O)C(O)=O)=O)CS)=O)C(O)=O)=O)CS)=O)C(O)=O)=O)CS)=O)C(O)=O
Molecular Formula
C50H77N13O26S6
Molecular Weight
1468.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Phytochelatin 6
CAS Number99478-30-5
PubChem CID101630626
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC50H77N13O26S6
Molecular Weight1468.6
XLogP-10
Topological Polar Surface Area642
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count33
Rotatable Bond Count49
Heavy Atom Count95
Formal Charge0
Complexity2800
SMILES
C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C50H77N13O26S6/c51-20(45(78)79)1-7-32(64)54-27(15-91)40(73)59-22(47(82)83)3-9-34(66)56-29(17-93)42(75)61-24(49(86)87)5-11-36(68)58-31(19-95)44(77)63-25(50(88)89)6-12-37(69)57-30(18-94)43(76)62-23(48(84)85)4-10-35(67)55-28(16-92)41(74)60-21(46(80)81)2-8-33(65)53-26(14-90)39(72)52-13-38(70)71/h20-31,90-95H,1-19,51H2,(H,52,72)(H,53,65)(H,54,64)(H,55,67)(H,56,66)(H,57,69)(H,58,68)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H,70,71)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
AHAPHICZBKHUOA-CWZKXXPDSA-N
Chemical Structure
2D Structure
2D structure of Phytochelatin 6
CAS: 99478-30-5
CID: 101630626
Formula: C50H77N13O26S6
MW: 1468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1468.6
XLogP3-10
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count33
Rotatable Bond Count49
Exact Mass1467.3426967
Monoisotopic Mass1467.3426967
Topological Polar Surface Area642 Ų
Heavy Atom Count95
Formal Charge0
Complexity2800
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-P3323Phytochelatin 6
HY-P3322-01Phytochelatin 5
GTR19233639-01Homo-phytochelatin
GTR19035064-01Phytochelatin 4
GTR19035062Phytochelatin 3
MBS5823130Phytochelatin 3 TFA
HY-P2512Phytochelatin 2 (PC2)
MBS5823128Phytochelatin 4 TFA
HY-P3323APhytochelatin 6 (TFA)
HY-P3321APhytochelatin 4 (TFA)

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