HDD
Summary
| Name: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE |
| Synonyms: | HEME |
| Formula: | C34 H32 Fe N4 O5 |
| Formal charge: | null |
| Formula weight: | 632.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (T-4-S)-[(2R,5'S,21'S,23'R)-20'-(2-carboxyethyl)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxospiro[oxolane-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6(24),7,9,11,13(22),14,16,18]decaene[21,23]diide]-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]iron |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(19~{S},20~{R})-10,15-bis(ethenyl)-5,9,14,19-tetramethyl-19-oxidanyl-5'-oxidanylidene-spiro[2,22$l^{4},23,25$l^{4}-tetraza-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11(25),12,14,16,18(22),21(24)-decaene-20,2'-oxolane]-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCc1c(C)c2C=C3C(C)=C(C=C)C=4C=C5N6C(=CC7=N8C(=Cc1n2[Fe]68N3=4)C1(CCC(=O)O1)C7(C)O)C(C=C)=C5C |
| InChI | InChI | 1.06 | InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34+;/m0./s1 |
| InChIKey | InChI | 1.06 | HMYRFFHHXXPRDI-XCVPDAMTSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2C=C3N=C(C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4C=C)C)C(=C6C)C=C)[C@](C)(O)[C@@]37CCC(=O)O7 |
| SMILES | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4C=C)C)C(=C6C)C=C)[C](C)(O)[C]37CCC(=O)O7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)O)C=C4[C@]5(CCC(=O)O5)[C@@](C6=[N]4[Fe]37[N]8=C(C=C9N7C(=C6)C(=C9C)C=C)C(=C(C8=C2)C)C=C)(C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C5(CCC(=O)O5)C(C6=[N]4[Fe]37[N]8=C(C=C9N7C(=C6)C(=C9C)C=C)C(=C(C8=C2)C)C=C)(C)O |
