| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 10 | Yes |
Popular Name: Spermidine Spermidine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 124-20-9 , 133448-26-7 , 334-50-9 , 49721-50-8 , [124-20-9]
1,5,10-triazadecane; 4-azaoctamethylenediamine; 4-azaoctane-1,8-diamine
124-20-9; C00315; N-(3-Aminopropyl)-1,4-butane-diamine; Spermidine
CHEBI:26733; CHEBI:45647; CHEBI:15095; CHEBI:9218; CHEBI:15097; CHEBI:26732
N-(3-Aminopropyl)-1,4-butane-diamine
N-(3-Aminopropyl)-1,4-butanediamine
N-(3-Aminopropyl)-1,4-diamino-butane
N-(3-Aminopropyl)-1,4-diaminobutane
N-(3-aminopropyl)butane-1,4-diamine
N-(3-ammoniopropyl)butane-1,4-diaminium; spermidine
N1-(3-Aminopropyl)butane-1,4-diamine
N1-(3-Aminopropyl)butane-1,4-diamine trihydrochloride
Spermidine trihydrochloride, 99+%
Spermidine [124-20-9]; (N-(3-Aminopropyl)-1,4-diaminobutane
SPERMIDINE-8-14C TRIHYDROCHLORIDE
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -1.83 | -0.71 | -175.27 | 8 | 3 | 3 | 72 | 148.274 | 7 | ↓ |
| Hi High (pH 8-9.5) | -1.83 | -1.09 | -97.55 | 7 | 3 | 2 | 70 | 147.266 | 7 | ↓ |
| Hi High (pH 8-9.5) | -1.83 | -2.05 | -90.25 | 7 | 3 | 2 | 67 | 147.266 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| SOLUBILITY | .; H2O: 1 M at 20 °C, clear, colorless | Indofine |
| BP [°C] | 128 - 130 (p=14 torr) | Acros Organics |
| Boiling_Point | 128-130?/14mm | Alfa-Aesar |
| Boiling_Point | 128-130°/14mm | Alfa-Aesar |
| Mp [°C] | 22 - 25 | Acros Organics |
| Melting_Point | 22-25? | Alfa-Aesar |
| Melting_Point | 22-25° | Alfa-Aesar |
| M.P | 23-25 °C | Indofine |
| Mp [°C] | 248 - 252 | Acros Organics |
| ALOGPS_SOLUBILITY | 3.27e+01 g/l | DrugBank-experimental |
| UniProt Database Links | ACL5_ARATH; AOC1_HUMAN; AOC1_MOUSE; AOC1_PIG; AOC1_RAT; CPA_STRPY; DCAM_ACACA; DCAM_DICDI; DCAM_XENLA; DCAM_YEAST; DHYS1_ARCFU; DHYS1_METAC; DHYS1_METMA; DHYS2_ARCFU; DHYS2_METAC; DHYS2_METMA; DHYSL_LEIDO; DHYS_AERPE; DHYS_ARATH; DHYS_ASHGO; DHYS_BOVIN; D | ChEBI |
| Hazard | C: Corrosive | Acros Organics |
| Patent Database Links | EP1085011; EP1151997; EP1369134; EP1574217; EP1649857; EP1669366; EP1707200; EP1754712; EP1760467; EP1903028; EP1903068; EP1935434; EP1938843; EP1985309; US2002188023; US2003068379; US2003187276; US2003229083; US2004059120; US2004071654; US2004097399; US2 | ChEBI |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation | Acros Organics |
| Therapy | ornithine decarboxylase inhibitor | SMDC MicroSource |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_12481; REACT_12551; REACT_14788; REACT_14817; REACT_14825; REACT_2194; REACT_22221; REACT_2231; REACT_22348 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Notes | Used in the isolation of chromosomes | Apollo Scientific Bioactives |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-3-E | Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic | Eukaryotes | 1400 | 0.82 | Binding ≤ 10μM |
| CAH14-2-E | Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic | Eukaryotes | 1000 | 0.84 | Binding ≤ 10μM |
| CAH15-3-E | Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 10000 | 0.70 | Binding ≤ 10μM |
| CAH2-4-E | Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic | Eukaryotes | 1110 | 0.83 | Binding ≤ 10μM |
| CAH4-5-E | Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic | Eukaryotes | 112 | 0.97 | Binding ≤ 10μM |
| CAH5A-4-E | Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic | Eukaryotes | 1220 | 0.83 | Binding ≤ 10μM |
| CAH5B-5-E | Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic | Eukaryotes | 1440 | 0.82 | Binding ≤ 10μM |
| CAH6-3-E | Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic | Eukaryotes | 1410 | 0.82 | Binding ≤ 10μM |
| CAH7-3-E | Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic | Eukaryotes | 1230 | 0.83 | Binding ≤ 10μM |
| CAH9-4-E | Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic | Eukaryotes | 1370 | 0.82 | Binding ≤ 10μM |
| Z80712-6-O | T47D (Breast Carcinoma Cells) (cluster #6 Of 7), Other | Other | 4400 | 0.75 | Functional ≤ 10μM |
| Z81252-6-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other | Other | 113 | 0.97 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 112 | 0.97 | Binding ≤ 1μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 1000 | 0.84 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 10000 | 0.70 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1400 | 0.82 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 1110 | 0.83 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 112 | 0.97 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 1370 | 0.82 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 1220 | 0.83 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 1440 | 0.82 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 1410 | 0.82 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 1230 | 0.83 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 1000 | 0.84 | Binding ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 113 | 0.97 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 4400 | 0.75 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Hypusine synthesis from eIF5A-lysine |
|
| Interconversion of polyamines | |
| Metabolism of polyamines |
|
| Organic cation transport | |
| Polyamines are oxidized to amines, aldehydes and H2O2 by PAOs |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
