Punicalagin（CAS号：65995-63-3）

安石榴苷

基本信息

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CAS号

65995-63-3

分子式

C48H28O30

分子量

1084.7 g/mol

基本物理性质

物理状态

Powder

熔点

>155°C (dec.)

密度

2.076±0.06 g/cm3(Predicted)

溶解度

methanol: soluble5mg/mL, clear

蒸气压

3.47X10-61 mm Hg at 25 °C (est)

SMILES

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C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

InChI

InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1

InChIKey

ZJVUMAFASBFUBG-UYMKNUMKSA-N

LogP

1.95860

pKa

1.92±0.60(Predicted)

复杂度

2380

安全信息

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危险说明

H302 吞咽有害
急性毒性-经口

H315 造成皮肤刺激
皮肤腐蚀/刺激

H319 造成严重眼刺激
严重眼损伤/眼刺激

H335 可能造成呼吸道刺激
特定目标器官毒性-单次接触；呼吸道刺激

储存条件

-20℃

稳定性

蒸馏水溶液可在-20°下稳定储存2个月。

同义词与引用数据

英文

Punicalagin, >=98% (HPLC), from pomegranate
(63R,64R,64aS,616aR)-14,15,16,22,23,27,28,34,35,36,61,68,69,610,611,612,613-heptadecahydroxy-25,210,63,64,64a,66,615,616a-octahydro-61H-5,8-dioxa-6(4,3)-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecina-2(1,6)-chromeno[5,4,3-cde]chromena-1,3(1,2)-dibenzenacyclononaphane-25,210,66,615,4,9-hexaone
65995-63-3
GLXC-14665
MFCD09838017
Punicalagin, Technical grade
6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
Q-100754
AKOS037514808
Punicalagin
Punicalagin, analytical standard
CHEBI:167695
a pomegranate ellagitannin
Punicalagins
PUNICALAGINS A&B(P)
B(P)
PULCHINENOSIDE B4(RG)
PUNICALAGINS A&amp
D-Glucose,cyclic4,6-[2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]]cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate),[2(S),4(S,S)]-
2,20,1,23-(Epoxy[2]propene[1,2]diyl[3]ylidene)-11H,15H-tribenzo[g,i,q][1,5,12]trioxacyclononadecin,D-glucose deriv.
Dibenzo[f,h][1,4]dioxecin, D-glucose deriv.
D-Glucose,cyclic 4,6-[(S,S)-2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]]cyclic 2,3-[(S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]
D-Glucose, cyclic4,6-[(2S,2'S)-2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]]cyclic 2,3-[(S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]
BDBM50377922
N1687
(1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,
(1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,
Dibenzo[f,h][1,4]dioxecin, D-glucose deriv
Punicalagin (98%)
Punicalagins, 98%, from Punica granatum L.
Punicalagin (40%)