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Showing metabocard for Porfimer (HMDB0014845)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0014845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Porfimer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Porfimer, also known as DHP ether, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Based on a literature review a significant number of articles have been published on Porfimer. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0014845 (Porfimer)
Mrv1652309121723122D
124138 0 0 0 0 999 V2000
4.1932 -6.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -7.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 -7.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 -8.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -7.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -6.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -8.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 -9.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8986 -8.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -10.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5656 -9.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 -10.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3504 -8.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6054 -8.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1205 -7.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3900 -7.9261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6054 -6.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3126 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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A 34
R
A 75
R
A 117
R
M STY 1 1 GEN
M SCN 1 1 HT
M SAL 1 15 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57
M SAL 1 15 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
M SAL 1 11 73 74 75 76 77 78 79 80 81 82 83
M SDI 1 4 11.0072 -12.5840 11.0072 -3.8993
M SDI 1 4 20.7972 -3.8993 20.7972 -12.5840
M END
3D MOL for HMDB0014845 (Porfimer)HMDB0014845
RDKit 3D
Porfimer
234248 0 0 0 0 0 0 0 0999 V2000
10.3365 -4.2761 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 -2.8014 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.9219 1.2017 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0014845 (Porfimer)
Mrv1652309121723122D
124138 0 0 0 0 999 V2000
4.1932 -6.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6775 -7.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 -7.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4076 -7.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 -6.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -8.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 -9.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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A 34
R
A 75
R
A 117
R
M STY 1 1 GEN
M SCN 1 1 HT
M SAL 1 15 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57
M SAL 1 15 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
M SAL 1 11 73 74 75 76 77 78 79 80 81 82 83
M SDI 1 4 11.0072 -12.5840 11.0072 -3.8993
M SDI 1 4 20.7972 -3.8993 20.7972 -12.5840
M END
> <DATABASE_ID>
HMDB0014845
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(OC(C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(=O)OC(C)C1=C2CC5N=C(\C=C6/N\C(=C/C7=N/C(=C\C(N2)=C1C)/C(C)=C7CCC(O)=O)C(CCC(O)=O)=C6C)C(C)=C5C)=C4C)C(C)=C3C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)C(C)=C3C
> <INCHI_IDENTIFIER>
InChI=1S/C99H110N12O13/c1-43-46(4)70-37-88-97(55(13)79(109-88)34-76-51(9)63(21-27-93(116)117)84(106-76)40-82-61(19-25-91(112)113)49(7)73(103-82)31-67(43)100-70)58(16)123-59(17)98-56(14)80-35-77-53(11)65(23-29-95(120)121)86(108-77)42-87-66(54(12)75(105-87)33-69-44(2)47(5)71(101-69)38-89(98)110-80)24-30-96(122)124-60(18)99-57(15)81-36-78-52(10)64(22-28-94(118)119)85(107-78)41-83-62(20-26-92(114)115)50(8)74(104-83)32-68-45(3)48(6)72(102-68)39-90(99)111-81/h31-36,40-42,58-60,70-72,103-105,109-111H,19-30,37-39H2,1-18H3,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b73-31-,74-32-,75-33-,76-34-,77-35-,78-36-,82-40-,83-41-,87-42-
> <INCHI_KEY>
NYQGMKORVNYSLZ-DZGUDHBZSA-N
> <FORMULA>
C99H110N12O13
> <MOLECULAR_WEIGHT>
1676.0053
> <EXACT_MASS>
1674.831531666
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
234
> <JCHEM_AVERAGE_POLARIZABILITY>
196.88597234726944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid
> <ALOGPS_LOGP>
5.87
> <JCHEM_LOGP>
4.110467944887725
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.842830837173412
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.444383006617305
> <JCHEM_PKA_STRONGEST_BASIC>
9.453797805497906
> <JCHEM_POLAR_SURFACE_AREA>
379.65
> <JCHEM_REFRACTIVITY>
496.59780000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0014845 (Porfimer)HMDB0014845
RDKit 3D
Porfimer
234248 0 0 0 0 0 0 0 0999 V2000
10.3365 -4.2761 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1855 -2.8014 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0092 -2.2112 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8280 -2.7232 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1757 -0.9658 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2439 0.0622 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9219 1.2017 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8698 2.0309 0.6412 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 2.8091 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4887 2.4613 -1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5523 3.0951 -2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6427 1.4381 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 0.9417 -2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 0.7032 -3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 0.2148 -1.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 0.6879 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0578 1.8976 -1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 0.0684 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 -1.2102 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1238 -1.7741 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 -1.2741 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4252 -2.0286 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5313 -2.0920 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -1.3332 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 -0.3677 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.5021 3.1034 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6650 0.4986 -1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
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-19.0056 0.7606 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
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-20.0097 -0.1959 1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2692 -1.7617 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8701 -1.7589 -1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0985 -0.7263 -1.8010 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8736 -1.0047 -2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6909 -0.3403 -1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7726 -2.5009 -2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4977 -3.2459 -2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0054 -2.8645 -2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4086 -4.3081 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4639 4.5596 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5438 5.5791 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5562 5.5484 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5817 6.6023 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4844 7.3172 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.6248 6.7856 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2135 4.9605 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6792 6.3379 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 -1.8236 -1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -1.3565 -3.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -1.7892 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 -1.8374 2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 -1.6977 2.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 -1.4081 3.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -1.7451 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -0.7616 4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 -0.2648 5.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 -0.7094 3.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8879 0.2542 4.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -5.0635 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 -5.9828 -4.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2930 -4.9908 -2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -5.9689 -3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -5.2282 -3.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 -6.2072 -4.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 -7.4130 -4.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 -5.6944 -5.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2113 3.9169 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3467 4.0365 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0052 2.8020 0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0770 3.0135 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9760 1.9562 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6096 0.6616 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4079 0.1357 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5630 -1.1391 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8460 -1.4397 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4082 -2.7412 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5382 -0.2631 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9839 -0.0567 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1888 0.7302 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6617 0.9026 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4862 0.3545 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1647 1.6214 -2.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6221 -2.0945 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2227 -1.8447 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5879 -0.7298 1.2419 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1885 4.4391 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2019 5.2179 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5828 5.2024 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6979 5.7581 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7282 6.1052 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9775 5.8914 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1453 5.0676 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8068 6.5086 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9369 -4.5912 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9421 -4.8691 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4414 -4.5041 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8579 -3.8580 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 -2.4992 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8314 -2.4393 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9750 -1.1475 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5072 -0.4773 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5763 0.3797 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2678 2.0803 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9177 4.1581 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5670 3.0476 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3346 2.5992 -3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 2.0141 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9659 0.7617 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 -0.3642 -3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3257 1.2975 -4.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 0.0121 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 0.7952 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.9767 2.1631 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5335 0.6144 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4249 -2.8307 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.2814 5.8312 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8184 6.7111 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0014845 (Porfimer)HEADER PROTEIN 12-SEP-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-17 0 HETATM 1 C UNK 0 7.827 -12.775 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 8.731 -14.021 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 6.362 -13.249 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.825 -15.266 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.361 -14.789 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.304 -11.310 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.300 -16.731 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.764 -17.208 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 11.011 -16.304 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 10.239 -18.673 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 12.256 -17.211 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.779 -18.675 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.721 -16.736 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.197 -15.271 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 13.292 -14.025 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 15.661 -14.795 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 14.197 -12.779 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.661 -13.255 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.721 -11.315 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.769 -10.833 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 11.015 -11.737 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 10.243 -9.368 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.260 -10.831 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.784 -9.367 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.994 -12.501 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.994 -15.562 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.029 -12.478 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.695 -13.247 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.027 -15.558 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.362 -12.476 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 1.027 -13.245 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 2.363 -10.936 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 12.549 -20.008 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.469 -20.008 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.554 -8.033 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 9.474 -8.033 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.997 -17.102 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.934 -8.033 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.164 -6.699 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 5.624 -6.698 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 7.934 -5.365 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 19.254 -15.532 0.000 0.00 0.00 O+0 HETATM 43 C 1 26.796 -15.297 0.000 0.00 0.00 C+0 HETATM 44 N 1 27.701 -14.050 0.000 0.00 0.00 N+0 HETATM 45 C 1 25.331 -14.822 0.000 0.00 0.00 C+0 HETATM 46 C 1 26.794 -12.805 0.000 0.00 0.00 C+0 HETATM 47 C 1 25.330 -13.282 0.000 0.00 0.00 C+0 HETATM 48 C 1 27.274 -16.761 0.000 0.00 0.00 C+0 HETATM 49 C 1 27.269 -11.340 0.000 0.00 0.00 C+0 HETATM 50 C 1 28.733 -10.863 0.000 0.00 0.00 C+0 HETATM 51 N 1 29.980 -11.767 0.000 0.00 0.00 N+0 HETATM 52 C 1 29.208 -9.398 0.000 0.00 0.00 C+0 HETATM 53 C 1 31.225 -10.861 0.000 0.00 0.00 C+0 HETATM 54 C 1 30.748 -9.397 0.000 0.00 0.00 C+0 HETATM 55 C 1 32.690 -11.336 0.000 0.00 0.00 C+0 HETATM 56 C 1 33.166 -12.800 0.000 0.00 0.00 C+0 HETATM 57 N 1 32.261 -14.046 0.000 0.00 0.00 N+0 HETATM 58 C 1 34.630 -13.276 0.000 0.00 0.00 C+0 HETATM 59 C 1 33.166 -15.292 0.000 0.00 0.00 C+0 HETATM 60 C 1 34.630 -14.816 0.000 0.00 0.00 C+0 HETATM 61 C 1 32.690 -16.757 0.000 0.00 0.00 C+0 HETATM 62 C 1 28.738 -17.238 0.000 0.00 0.00 C+0 HETATM 63 N 1 29.984 -16.334 0.000 0.00 0.00 N+0 HETATM 64 C 1 29.212 -18.703 0.000 0.00 0.00 C+0 HETATM 65 C 1 31.230 -17.241 0.000 0.00 0.00 C+0 HETATM 66 C 1 30.753 -18.705 0.000 0.00 0.00 C+0 HETATM 67 C 1 35.963 -15.571 0.000 0.00 0.00 C+0 HETATM 68 C 1 35.963 -12.509 0.000 0.00 0.00 C+0 HETATM 69 C 1 23.998 -15.593 0.000 0.00 0.00 C+0 HETATM 70 C 1 22.664 -14.824 0.000 0.00 0.00 C+0 HETATM 71 C 1 23.996 -12.513 0.000 0.00 0.00 C+0 HETATM 72 C 1 21.331 -15.595 0.000 0.00 0.00 C+0 HETATM 73 O 1 21.332 -17.135 0.000 0.00 0.00 O+0 HETATM 74 C 1 31.518 -8.063 0.000 0.00 0.00 C+0 HETATM 75 C 1 28.438 -8.063 0.000 0.00 0.00 C+0 HETATM 76 C 1 31.523 -20.038 0.000 0.00 0.00 C+0 HETATM 77 C 1 28.443 -20.038 0.000 0.00 0.00 C+0 HETATM 78 O 1 38.037 -12.524 0.000 0.00 0.00 O+0 HETATM 79 C 1 35.966 -10.969 0.000 0.00 0.00 C+0 HETATM 80 C 1 26.903 -20.039 0.000 0.00 0.00 C+0 HETATM 81 C 1 26.133 -21.373 0.000 0.00 0.00 C+0 HETATM 82 O 1 24.593 -21.373 0.000 0.00 0.00 O+0 HETATM 83 O 1 26.903 -22.706 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 49.279 -15.260 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 48.375 -14.013 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 50.744 -14.786 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 49.281 -12.768 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 50.746 -13.246 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 48.802 -16.725 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 48.807 -11.303 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 47.343 -10.826 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 46.096 -11.730 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 46.868 -9.361 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 44.851 -10.824 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 45.328 -9.360 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 43.386 -11.299 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 42.910 -12.764 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 43.815 -14.010 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 41.445 -13.239 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 42.910 -15.255 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 41.445 -14.780 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 43.386 -16.720 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 47.338 -17.202 0.000 0.00 0.00 C+0 HETATM 104 N UNK 0 46.091 -16.297 0.000 0.00 0.00 N+0 HETATM 105 C UNK 0 46.863 -18.667 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 44.846 -17.204 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 45.323 -18.668 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 40.112 -15.534 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 40.113 -12.488 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 52.078 -15.557 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 53.412 -14.788 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 52.080 -12.477 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 54.745 -15.559 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 56.079 -14.790 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 54.744 -17.099 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 44.558 -8.026 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 47.638 -8.026 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 44.553 -20.002 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 47.633 -20.002 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 40.110 -10.933 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 49.173 -20.002 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 49.943 -21.336 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 51.483 -21.337 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 49.172 -22.670 0.000 0.00 0.00 O+0 CONECT 1 2 3 6 CONECT 2 1 4 CONECT 3 1 5 27 CONECT 4 2 5 7 CONECT 5 3 4 29 CONECT 6 1 20 CONECT 7 4 8 CONECT 8 9 10 7 CONECT 9 8 11 CONECT 10 8 12 34 CONECT 11 9 12 13 CONECT 12 10 11 33 CONECT 13 11 14 CONECT 14 15 16 13 CONECT 15 14 17 CONECT 16 14 18 26 CONECT 17 15 18 19 CONECT 18 16 17 25 CONECT 19 17 23 CONECT 20 21 22 6 CONECT 21 20 23 CONECT 22 20 24 36 CONECT 23 21 24 19 CONECT 24 22 23 35 CONECT 25 18 CONECT 26 16 37 42 CONECT 27 3 28 CONECT 28 27 30 CONECT 29 5 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 12 CONECT 34 10 CONECT 35 24 CONECT 36 22 38 CONECT 37 26 CONECT 38 36 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 26 72 CONECT 43 44 45 48 CONECT 44 43 46 CONECT 45 43 47 69 CONECT 46 44 47 49 CONECT 47 45 46 71 CONECT 48 43 62 CONECT 49 46 50 CONECT 50 51 52 49 CONECT 51 50 53 CONECT 52 50 54 75 CONECT 53 51 54 55 CONECT 54 52 53 74 CONECT 55 53 56 CONECT 56 57 58 55 CONECT 57 56 59 CONECT 58 56 60 68 CONECT 59 57 60 61 CONECT 60 58 59 67 CONECT 61 59 65 CONECT 62 63 64 48 CONECT 63 62 65 CONECT 64 62 66 77 CONECT 65 63 66 61 CONECT 66 64 65 76 CONECT 67 60 CONECT 68 58 78 79 CONECT 69 45 70 CONECT 70 69 72 CONECT 71 47 CONECT 72 70 73 42 CONECT 73 72 CONECT 74 54 CONECT 75 52 CONECT 76 66 CONECT 77 64 80 CONECT 78 68 109 CONECT 79 68 CONECT 80 77 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 85 86 89 CONECT 85 84 87 CONECT 86 84 88 110 CONECT 87 85 88 90 CONECT 88 86 87 112 CONECT 89 84 103 CONECT 90 87 91 CONECT 91 92 93 90 CONECT 92 91 94 CONECT 93 91 95 117 CONECT 94 92 95 96 CONECT 95 93 94 116 CONECT 96 94 97 CONECT 97 98 99 96 CONECT 98 97 100 CONECT 99 97 101 109 CONECT 100 98 101 102 CONECT 101 99 100 108 CONECT 102 100 106 CONECT 103 104 105 89 CONECT 104 103 106 CONECT 105 103 107 119 CONECT 106 104 107 102 CONECT 107 105 106 118 CONECT 108 101 CONECT 109 99 78 120 CONECT 110 86 111 CONECT 111 110 113 CONECT 112 88 CONECT 113 111 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 95 CONECT 117 93 CONECT 118 107 CONECT 119 105 121 CONECT 120 109 CONECT 121 119 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 MASTER 0 0 0 0 0 0 0 0 124 0 276 0 END 3D PDB for HMDB0014845 (Porfimer)COMPND HMDB0014845 HETATM 1 C1 UNL 1 10.337 -4.276 0.528 1.00 0.00 C HETATM 2 C2 UNL 1 10.185 -2.801 0.776 1.00 0.00 C HETATM 3 C3 UNL 1 9.009 -2.211 0.688 1.00 0.00 C HETATM 4 C4 UNL 1 7.828 -2.723 -0.050 1.00 0.00 C HETATM 5 C5 UNL 1 9.176 -0.966 1.495 1.00 0.00 C HETATM 6 C6 UNL 1 8.244 0.062 0.937 1.00 0.00 C HETATM 7 C7 UNL 1 8.922 1.202 0.195 1.00 0.00 C HETATM 8 N1 UNL 1 9.870 2.031 0.641 1.00 0.00 N HETATM 9 C8 UNL 1 10.236 2.809 -0.387 1.00 0.00 C HETATM 10 C9 UNL 1 9.489 2.461 -1.531 1.00 0.00 C HETATM 11 C10 UNL 1 9.552 3.095 -2.906 1.00 0.00 C HETATM 12 C11 UNL 1 8.643 1.438 -1.172 1.00 0.00 C HETATM 13 C12 UNL 1 7.566 0.942 -2.044 1.00 0.00 C HETATM 14 C13 UNL 1 7.911 0.703 -3.460 1.00 0.00 C HETATM 15 O1 UNL 1 6.525 0.215 -1.478 1.00 0.00 O HETATM 16 C14 UNL 1 5.250 0.688 -1.261 1.00 0.00 C HETATM 17 O2 UNL 1 5.058 1.898 -1.644 1.00 0.00 O HETATM 18 C15 UNL 1 4.071 0.068 -0.672 1.00 0.00 C HETATM 19 C16 UNL 1 4.362 -1.210 0.012 1.00 0.00 C HETATM 20 C17 UNL 1 3.124 -1.774 0.649 1.00 0.00 C HETATM 21 C18 UNL 1 2.604 -1.274 1.802 1.00 0.00 C HETATM 22 C19 UNL 1 3.210 -0.158 2.621 1.00 0.00 C HETATM 23 C20 UNL 1 1.425 -2.029 2.066 1.00 0.00 C HETATM 24 N2 UNL 1 1.248 -2.963 1.100 1.00 0.00 N HETATM 25 C21 UNL 1 2.267 -2.793 0.265 1.00 0.00 C HETATM 26 C22 UNL 1 2.513 -3.479 -0.898 1.00 0.00 C HETATM 27 C23 UNL 1 1.375 -3.913 -1.735 1.00 0.00 C HETATM 28 N3 UNL 1 0.234 -3.328 -1.640 1.00 0.00 N HETATM 29 C24 UNL 1 -0.641 -3.996 -2.524 1.00 0.00 C HETATM 30 C25 UNL 1 -1.900 -3.575 -2.577 1.00 0.00 C HETATM 31 C26 UNL 1 -2.637 -2.850 -1.513 1.00 0.00 C HETATM 32 N4 UNL 1 -2.664 -2.997 -0.186 1.00 0.00 N HETATM 33 C27 UNL 1 -3.531 -2.092 0.282 1.00 0.00 C HETATM 34 C28 UNL 1 -4.093 -1.333 -0.760 1.00 0.00 C HETATM 35 C29 UNL 1 -5.222 -0.368 -0.767 1.00 0.00 C HETATM 36 C30 UNL 1 -5.066 0.757 -1.770 1.00 0.00 C HETATM 37 O3 UNL 1 -5.804 -0.008 0.373 1.00 0.00 O HETATM 38 C31 UNL 1 -7.055 -0.607 0.670 1.00 0.00 C HETATM 39 C32 UNL 1 -7.148 -0.901 2.138 1.00 0.00 C HETATM 40 C33 UNL 1 -8.119 0.466 0.390 1.00 0.00 C HETATM 41 C34 UNL 1 -8.822 0.616 -0.839 1.00 0.00 C HETATM 42 N5 UNL 1 -9.612 1.696 -0.768 1.00 0.00 N HETATM 43 C35 UNL 1 -9.460 2.240 0.429 1.00 0.00 C HETATM 44 C36 UNL 1 -8.514 1.483 1.189 1.00 0.00 C HETATM 45 C37 UNL 1 -8.032 1.836 2.580 1.00 0.00 C HETATM 46 C38 UNL 1 -10.140 3.442 1.013 1.00 0.00 C HETATM 47 C39 UNL 1 -11.404 3.777 0.863 1.00 0.00 C HETATM 48 N6 UNL 1 -12.305 2.679 0.666 1.00 0.00 N HETATM 49 C40 UNL 1 -13.502 3.103 0.502 1.00 0.00 C HETATM 50 C41 UNL 1 -14.678 2.282 0.249 1.00 0.00 C HETATM 51 C42 UNL 1 -14.572 0.989 -0.148 1.00 0.00 C HETATM 52 N7 UNL 1 -13.665 0.499 -1.001 1.00 0.00 N HETATM 53 C43 UNL 1 -13.926 -0.805 -0.986 1.00 0.00 C HETATM 54 C44 UNL 1 -14.990 -1.152 -0.140 1.00 0.00 C HETATM 55 C45 UNL 1 -15.588 -2.503 0.145 1.00 0.00 C HETATM 56 C46 UNL 1 -15.414 0.027 0.409 1.00 0.00 C HETATM 57 C47 UNL 1 -16.581 0.178 1.345 1.00 0.00 C HETATM 58 C48 UNL 1 -17.781 0.580 0.498 1.00 0.00 C HETATM 59 C49 UNL 1 -19.006 0.761 1.309 1.00 0.00 C HETATM 60 O4 UNL 1 -19.152 1.780 2.033 1.00 0.00 O HETATM 61 O5 UNL 1 -20.010 -0.196 1.280 1.00 0.00 O HETATM 62 C50 UNL 1 -13.269 -1.762 -1.653 1.00 0.00 C HETATM 63 C51 UNL 1 -11.870 -1.759 -1.869 1.00 0.00 C HETATM 64 N8 UNL 1 -11.098 -0.726 -1.801 1.00 0.00 N HETATM 65 C52 UNL 1 -9.874 -1.005 -2.534 1.00 0.00 C HETATM 66 C53 UNL 1 -8.691 -0.340 -1.985 1.00 0.00 C HETATM 67 C54 UNL 1 -9.773 -2.501 -2.374 1.00 0.00 C HETATM 68 C55 UNL 1 -8.498 -3.246 -2.394 1.00 0.00 C HETATM 69 C56 UNL 1 -11.005 -2.864 -2.229 1.00 0.00 C HETATM 70 C57 UNL 1 -11.409 -4.308 -2.421 1.00 0.00 C HETATM 71 C58 UNL 1 -13.464 4.560 0.586 1.00 0.00 C HETATM 72 C59 UNL 1 -14.544 5.579 0.456 1.00 0.00 C HETATM 73 C60 UNL 1 -15.556 5.548 1.555 1.00 0.00 C HETATM 74 C61 UNL 1 -16.582 6.602 1.313 1.00 0.00 C HETATM 75 O6 UNL 1 -16.484 7.317 0.291 1.00 0.00 O HETATM 76 O7 UNL 1 -17.625 6.786 2.198 1.00 0.00 O HETATM 77 C62 UNL 1 -12.213 4.960 0.800 1.00 0.00 C HETATM 78 C63 UNL 1 -11.679 6.338 0.960 1.00 0.00 C HETATM 79 C64 UNL 1 -3.510 -1.824 -1.932 1.00 0.00 C HETATM 80 C65 UNL 1 -3.857 -1.356 -3.302 1.00 0.00 C HETATM 81 C66 UNL 1 -3.913 -1.789 1.714 1.00 0.00 C HETATM 82 C67 UNL 1 -2.842 -1.837 2.739 1.00 0.00 C HETATM 83 N9 UNL 1 -1.494 -1.698 2.226 1.00 0.00 N HETATM 84 C68 UNL 1 -0.744 -1.408 3.229 1.00 0.00 C HETATM 85 C69 UNL 1 0.675 -1.745 3.131 1.00 0.00 C HETATM 86 C70 UNL 1 -1.611 -0.762 4.213 1.00 0.00 C HETATM 87 C71 UNL 1 -1.119 -0.265 5.528 1.00 0.00 C HETATM 88 C72 UNL 1 -2.853 -0.709 3.712 1.00 0.00 C HETATM 89 C73 UNL 1 -3.888 0.254 4.089 1.00 0.00 C HETATM 90 C74 UNL 1 0.053 -5.063 -3.196 1.00 0.00 C HETATM 91 C75 UNL 1 -0.544 -5.983 -4.188 1.00 0.00 C HETATM 92 C76 UNL 1 1.293 -4.991 -2.695 1.00 0.00 C HETATM 93 C77 UNL 1 2.347 -5.969 -3.137 1.00 0.00 C HETATM 94 C78 UNL 1 3.397 -5.228 -3.897 1.00 0.00 C HETATM 95 C79 UNL 1 4.449 -6.207 -4.359 1.00 0.00 C HETATM 96 O8 UNL 1 4.316 -7.413 -4.084 1.00 0.00 O HETATM 97 O9 UNL 1 5.525 -5.694 -5.073 1.00 0.00 O HETATM 98 C80 UNL 1 11.211 3.917 -0.473 1.00 0.00 C HETATM 99 C81 UNL 1 12.347 4.037 0.181 1.00 0.00 C HETATM 100 N10 UNL 1 13.005 2.802 0.444 1.00 0.00 N HETATM 101 C82 UNL 1 14.077 3.014 1.116 1.00 0.00 C HETATM 102 C83 UNL 1 14.976 1.956 1.561 1.00 0.00 C HETATM 103 C84 UNL 1 14.610 0.662 1.425 1.00 0.00 C HETATM 104 N11 UNL 1 13.408 0.136 1.675 1.00 0.00 N HETATM 105 C85 UNL 1 13.563 -1.139 1.311 1.00 0.00 C HETATM 106 C86 UNL 1 14.846 -1.440 0.839 1.00 0.00 C HETATM 107 C87 UNL 1 15.408 -2.741 0.347 1.00 0.00 C HETATM 108 C88 UNL 1 15.538 -0.263 0.912 1.00 0.00 C HETATM 109 C89 UNL 1 16.984 -0.057 0.565 1.00 0.00 C HETATM 110 C90 UNL 1 17.189 0.730 -0.688 1.00 0.00 C HETATM 111 C91 UNL 1 18.662 0.903 -0.947 1.00 0.00 C HETATM 112 O10 UNL 1 19.486 0.354 -0.149 1.00 0.00 O HETATM 113 O11 UNL 1 19.165 1.621 -2.002 1.00 0.00 O HETATM 114 C92 UNL 1 12.622 -2.094 1.342 1.00 0.00 C HETATM 115 C93 UNL 1 11.223 -1.845 1.137 1.00 0.00 C HETATM 116 N12 UNL 1 10.588 -0.730 1.242 1.00 0.00 N HETATM 117 C94 UNL 1 14.189 4.439 1.341 1.00 0.00 C HETATM 118 C95 UNL 1 15.202 5.218 2.097 1.00 0.00 C HETATM 119 C96 UNL 1 16.583 5.202 1.546 1.00 0.00 C HETATM 120 C97 UNL 1 16.698 5.758 0.149 1.00 0.00 C HETATM 121 O12 UNL 1 15.728 6.105 -0.549 1.00 0.00 O HETATM 122 O13 UNL 1 17.978 5.891 -0.385 1.00 0.00 O HETATM 123 C98 UNL 1 13.145 5.068 0.776 1.00 0.00 C HETATM 124 C99 UNL 1 12.807 6.509 0.717 1.00 0.00 C HETATM 125 H1 UNL 1 9.937 -4.591 -0.443 1.00 0.00 H HETATM 126 H2 UNL 1 9.942 -4.869 1.386 1.00 0.00 H HETATM 127 H3 UNL 1 11.441 -4.504 0.517 1.00 0.00 H HETATM 128 H4 UNL 1 7.858 -3.858 -0.047 1.00 0.00 H HETATM 129 H5 UNL 1 6.887 -2.499 0.489 1.00 0.00 H HETATM 130 H6 UNL 1 7.831 -2.439 -1.117 1.00 0.00 H HETATM 131 H7 UNL 1 8.975 -1.147 2.570 1.00 0.00 H HETATM 132 H8 UNL 1 7.507 -0.477 0.252 1.00 0.00 H HETATM 133 H9 UNL 1 7.576 0.380 1.747 1.00 0.00 H HETATM 134 H10 UNL 1 10.268 2.080 1.680 1.00 0.00 H HETATM 135 H11 UNL 1 9.918 4.158 -2.802 1.00 0.00 H HETATM 136 H12 UNL 1 8.567 3.048 -3.339 1.00 0.00 H HETATM 137 H13 UNL 1 10.335 2.599 -3.505 1.00 0.00 H HETATM 138 H14 UNL 1 6.979 2.014 -2.187 1.00 0.00 H HETATM 139 H15 UNL 1 8.966 0.762 -3.749 1.00 0.00 H HETATM 140 H16 UNL 1 7.528 -0.364 -3.680 1.00 0.00 H HETATM 141 H17 UNL 1 7.326 1.297 -4.193 1.00 0.00 H HETATM 142 H18 UNL 1 3.193 0.012 -1.363 1.00 0.00 H HETATM 143 H19 UNL 1 3.707 0.795 0.125 1.00 0.00 H HETATM 144 H20 UNL 1 4.780 -2.004 -0.640 1.00 0.00 H HETATM 145 H21 UNL 1 5.077 -1.076 0.850 1.00 0.00 H HETATM 146 H22 UNL 1 4.277 -0.116 2.423 1.00 0.00 H HETATM 147 H23 UNL 1 2.729 0.777 2.296 1.00 0.00 H HETATM 148 H24 UNL 1 2.958 -0.391 3.675 1.00 0.00 H HETATM 149 H25 UNL 1 0.414 -3.702 1.088 1.00 0.00 H HETATM 150 H26 UNL 1 3.528 -3.698 -1.208 1.00 0.00 H HETATM 151 H27 UNL 1 -2.378 -3.824 -3.557 1.00 0.00 H HETATM 152 H28 UNL 1 -2.106 -3.742 0.421 1.00 0.00 H HETATM 153 H29 UNL 1 -6.039 -1.100 -1.263 1.00 0.00 H HETATM 154 H30 UNL 1 -5.664 1.661 -1.346 1.00 0.00 H HETATM 155 H31 UNL 1 -5.580 0.541 -2.689 1.00 0.00 H HETATM 156 H32 UNL 1 -4.039 1.086 -1.937 1.00 0.00 H HETATM 157 H33 UNL 1 -7.237 -1.430 0.006 1.00 0.00 H HETATM 158 H34 UNL 1 -8.131 -0.599 2.554 1.00 0.00 H HETATM 159 H35 UNL 1 -6.365 -0.455 2.767 1.00 0.00 H HETATM 160 H36 UNL 1 -7.165 -2.030 2.309 1.00 0.00 H HETATM 161 H37 UNL 1 -10.261 2.063 -1.611 1.00 0.00 H HETATM 162 H38 UNL 1 -8.151 2.980 2.679 1.00 0.00 H HETATM 163 H39 UNL 1 -8.739 1.433 3.319 1.00 0.00 H HETATM 164 H40 UNL 1 -6.981 1.662 2.738 1.00 0.00 H HETATM 165 H41 UNL 1 -9.566 4.150 1.655 1.00 0.00 H HETATM 166 H42 UNL 1 -15.685 2.703 0.384 1.00 0.00 H HETATM 167 H43 UNL 1 -12.921 1.030 -1.612 1.00 0.00 H HETATM 168 H44 UNL 1 -14.770 -3.244 -0.000 1.00 0.00 H HETATM 169 H45 UNL 1 -15.933 -2.526 1.187 1.00 0.00 H HETATM 170 H46 UNL 1 -16.358 -2.752 -0.610 1.00 0.00 H HETATM 171 H47 UNL 1 -16.367 0.904 2.131 1.00 0.00 H HETATM 172 H48 UNL 1 -16.782 -0.790 1.792 1.00 0.00 H HETATM 173 H49 UNL 1 -17.592 1.473 -0.091 1.00 0.00 H HETATM 174 H50 UNL 1 -17.984 -0.253 -0.243 1.00 0.00 H HETATM 175 H51 UNL 1 -20.147 -0.753 0.435 1.00 0.00 H HETATM 176 H52 UNL 1 -13.855 -2.627 -2.064 1.00 0.00 H HETATM 177 H53 UNL 1 -9.996 -0.813 -3.622 1.00 0.00 H HETATM 178 H54 UNL 1 -8.087 0.088 -2.854 1.00 0.00 H HETATM 179 H55 UNL 1 -8.024 -1.204 -1.699 1.00 0.00 H HETATM 180 H56 UNL 1 -7.784 -2.773 -3.115 1.00 0.00 H HETATM 181 H57 UNL 1 -7.992 -3.229 -1.401 1.00 0.00 H HETATM 182 H58 UNL 1 -8.655 -4.314 -2.655 1.00 0.00 H HETATM 183 H59 UNL 1 -12.462 -4.446 -2.152 1.00 0.00 H HETATM 184 H60 UNL 1 -11.321 -4.602 -3.500 1.00 0.00 H HETATM 185 H61 UNL 1 -10.770 -4.989 -1.852 1.00 0.00 H HETATM 186 H62 UNL 1 -14.148 6.571 0.234 1.00 0.00 H HETATM 187 H63 UNL 1 -15.102 5.273 -0.487 1.00 0.00 H HETATM 188 H64 UNL 1 -15.085 5.683 2.559 1.00 0.00 H HETATM 189 H65 UNL 1 -16.117 4.603 1.611 1.00 0.00 H HETATM 190 H66 UNL 1 -18.574 6.674 1.831 1.00 0.00 H HETATM 191 H67 UNL 1 -12.273 6.922 1.699 1.00 0.00 H HETATM 192 H68 UNL 1 -10.647 6.350 1.350 1.00 0.00 H HETATM 193 H69 UNL 1 -11.687 6.863 -0.021 1.00 0.00 H HETATM 194 H70 UNL 1 -3.449 -2.087 -4.067 1.00 0.00 H HETATM 195 H71 UNL 1 -4.951 -1.456 -3.408 1.00 0.00 H HETATM 196 H72 UNL 1 -3.541 -0.347 -3.543 1.00 0.00 H HETATM 197 H73 UNL 1 -4.279 -0.719 1.794 1.00 0.00 H HETATM 198 H74 UNL 1 -4.780 -2.394 2.048 1.00 0.00 H HETATM 199 H75 UNL 1 -2.938 -2.797 3.330 1.00 0.00 H HETATM 200 H76 UNL 1 1.150 -1.704 4.157 1.00 0.00 H HETATM 201 H77 UNL 1 -1.452 -0.906 6.360 1.00 0.00 H HETATM 202 H78 UNL 1 -1.558 0.734 5.692 1.00 0.00 H HETATM 203 H79 UNL 1 -0.016 -0.121 5.514 1.00 0.00 H HETATM 204 H80 UNL 1 -3.485 0.966 4.820 1.00 0.00 H HETATM 205 H81 UNL 1 -4.238 0.874 3.215 1.00 0.00 H HETATM 206 H82 UNL 1 -4.764 -0.245 4.554 1.00 0.00 H HETATM 207 H83 UNL 1 -0.439 -5.577 -5.216 1.00 0.00 H HETATM 208 H84 UNL 1 -1.657 -6.009 -4.001 1.00 0.00 H HETATM 209 H85 UNL 1 -0.142 -7.014 -4.101 1.00 0.00 H HETATM 210 H86 UNL 1 2.739 -6.466 -2.220 1.00 0.00 H HETATM 211 H87 UNL 1 1.916 -6.723 -3.820 1.00 0.00 H HETATM 212 H88 UNL 1 3.914 -4.468 -3.331 1.00 0.00 H HETATM 213 H89 UNL 1 2.951 -4.759 -4.814 1.00 0.00 H HETATM 214 H90 UNL 1 6.485 -5.820 -4.747 1.00 0.00 H HETATM 215 H91 UNL 1 11.019 4.792 -1.145 1.00 0.00 H HETATM 216 H92 UNL 1 15.977 2.163 2.001 1.00 0.00 H HETATM 217 H93 UNL 1 12.534 0.614 2.123 1.00 0.00 H HETATM 218 H94 UNL 1 16.425 -2.831 0.828 1.00 0.00 H HETATM 219 H95 UNL 1 15.480 -2.751 -0.755 1.00 0.00 H HETATM 220 H96 UNL 1 14.804 -3.577 0.748 1.00 0.00 H HETATM 221 H97 UNL 1 17.416 0.479 1.453 1.00 0.00 H HETATM 222 H98 UNL 1 17.459 -1.049 0.546 1.00 0.00 H HETATM 223 H99 UNL 1 16.708 1.714 -0.557 1.00 0.00 H HETATM 224 HA0 UNL 1 16.790 0.151 -1.544 1.00 0.00 H HETATM 225 HA1 UNL 1 18.512 2.213 -2.532 1.00 0.00 H HETATM 226 HA2 UNL 1 12.921 -3.152 1.532 1.00 0.00 H HETATM 227 HA3 UNL 1 15.275 4.667 3.096 1.00 0.00 H HETATM 228 HA4 UNL 1 14.845 6.226 2.366 1.00 0.00 H HETATM 229 HA5 UNL 1 17.281 5.831 2.155 1.00 0.00 H HETATM 230 HA6 UNL 1 17.050 4.200 1.523 1.00 0.00 H HETATM 231 HA7 UNL 1 18.418 5.232 -0.974 1.00 0.00 H HETATM 232 HA8 UNL 1 12.783 6.812 -0.359 1.00 0.00 H HETATM 233 HA9 UNL 1 13.553 7.161 1.193 1.00 0.00 H HETATM 234 HB0 UNL 1 11.818 6.711 1.206 1.00 0.00 H CONECT 1 2 125 126 127 CONECT 2 3 3 115 CONECT 3 4 5 CONECT 4 128 129 130 CONECT 5 6 116 131 CONECT 6 7 132 133 CONECT 7 8 12 12 CONECT 8 9 134 CONECT 9 10 10 98 CONECT 10 11 12 CONECT 11 135 136 137 CONECT 12 13 CONECT 13 14 15 138 CONECT 14 139 140 141 CONECT 15 16 CONECT 16 17 17 18 CONECT 18 19 142 143 CONECT 19 20 144 145 CONECT 20 21 21 25 CONECT 21 22 23 CONECT 22 146 147 148 CONECT 23 24 85 85 CONECT 24 25 149 CONECT 25 26 26 CONECT 26 27 150 CONECT 27 28 28 92 CONECT 28 29 CONECT 29 30 30 90 CONECT 30 31 151 CONECT 31 32 79 79 CONECT 32 33 152 CONECT 33 34 34 81 CONECT 34 35 79 CONECT 35 36 37 153 CONECT 36 154 155 156 CONECT 37 38 CONECT 38 39 40 157 CONECT 39 158 159 160 CONECT 40 41 41 44 CONECT 41 42 66 CONECT 42 43 161 CONECT 43 44 44 46 CONECT 44 45 CONECT 45 162 163 164 CONECT 46 47 47 165 CONECT 47 48 77 CONECT 48 49 49 CONECT 49 50 71 CONECT 50 51 51 166 CONECT 51 52 56 CONECT 52 53 167 CONECT 53 54 62 62 CONECT 54 55 56 56 CONECT 55 168 169 170 CONECT 56 57 CONECT 57 58 171 172 CONECT 58 59 173 174 CONECT 59 60 60 61 CONECT 61 175 CONECT 62 63 176 CONECT 63 64 64 69 CONECT 64 65 CONECT 65 66 67 177 CONECT 66 178 179 CONECT 67 68 69 69 CONECT 68 180 181 182 CONECT 69 70 CONECT 70 183 184 185 CONECT 71 72 77 77 CONECT 72 73 186 187 CONECT 73 74 188 189 CONECT 74 75 75 76 CONECT 76 190 CONECT 77 78 CONECT 78 191 192 193 CONECT 79 80 CONECT 80 194 195 196 CONECT 81 82 197 198 CONECT 82 83 88 199 CONECT 83 84 84 CONECT 84 85 86 CONECT 85 200 CONECT 86 87 88 88 CONECT 87 201 202 203 CONECT 88 89 CONECT 89 204 205 206 CONECT 90 91 92 92 CONECT 91 207 208 209 CONECT 92 93 CONECT 93 94 210 211 CONECT 94 95 212 213 CONECT 95 96 96 97 CONECT 97 214 CONECT 98 99 99 215 CONECT 99 100 123 CONECT 100 101 101 CONECT 101 102 117 CONECT 102 103 103 216 CONECT 103 104 108 CONECT 104 105 217 CONECT 105 106 114 114 CONECT 106 107 108 108 CONECT 107 218 219 220 CONECT 108 109 CONECT 109 110 221 222 CONECT 110 111 223 224 CONECT 111 112 112 113 CONECT 113 225 CONECT 114 115 226 CONECT 115 116 116 CONECT 117 118 123 123 CONECT 118 119 227 228 CONECT 119 120 229 230 CONECT 120 121 121 122 CONECT 122 231 CONECT 123 124 CONECT 124 232 233 234 END SMILES for HMDB0014845 (Porfimer)CC(OC(C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(=O)OC(C)C1=C2CC5N=C(\C=C6/N\C(=C/C7=N/C(=C\C(N2)=C1C)/C(C)=C7CCC(O)=O)C(CCC(O)=O)=C6C)C(C)=C5C)=C4C)C(C)=C3C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)C(C)=C3C INCHI for HMDB0014845 (Porfimer)InChI=1S/C99H110N12O13/c1-43-46(4)70-37-88-97(55(13)79(109-88)34-76-51(9)63(21-27-93(116)117)84(106-76)40-82-61(19-25-91(112)113)49(7)73(103-82)31-67(43)100-70)58(16)123-59(17)98-56(14)80-35-77-53(11)65(23-29-95(120)121)86(108-77)42-87-66(54(12)75(105-87)33-69-44(2)47(5)71(101-69)38-89(98)110-80)24-30-96(122)124-60(18)99-57(15)81-36-78-52(10)64(22-28-94(118)119)85(107-78)41-83-62(20-26-92(114)115)50(8)74(104-83)32-68-45(3)48(6)72(102-68)39-90(99)111-81/h31-36,40-42,58-60,70-72,103-105,109-111H,19-30,37-39H2,1-18H3,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b73-31-,74-32-,75-33-,76-34-,77-35-,78-36-,82-40-,83-41-,87-42- 3D Structure for HMDB0014845 (Porfimer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C99H110N12O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1676.0053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1674.831531666 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{14-[1-({3-[14-(1-{1-[10,14-bis(2-carboxyethyl)-5,9,15,19,20-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-3,5,7,9,11(23),12,14,16,18(21),19-decaen-4-yl]ethoxy}ethyl)-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl]propanoyl}oxy)ethyl]-20-(2-carboxyethyl)-5,9,10,15,19-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,13,15,17,19-decaen-4-yl}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 87806-31-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(OC(C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(=O)OC(C)C1=C2CC5N=C(\C=C6/N\C(=C/C7=N/C(=C\C(N2)=C1C)/C(C)=C7CCC(O)=O)C(CCC(O)=O)=C6C)C(C)=C5C)=C4C)C(C)=C3C)C1=C2CC3N=C(\C=C4/N\C(=C/C5=N/C(=C\C(N2)=C1C)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)C(C)=C3C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C99H110N12O13/c1-43-46(4)70-37-88-97(55(13)79(109-88)34-76-51(9)63(21-27-93(116)117)84(106-76)40-82-61(19-25-91(112)113)49(7)73(103-82)31-67(43)100-70)58(16)123-59(17)98-56(14)80-35-77-53(11)65(23-29-95(120)121)86(108-77)42-87-66(54(12)75(105-87)33-69-44(2)47(5)71(101-69)38-89(98)110-80)24-30-96(122)124-60(18)99-57(15)81-36-78-52(10)64(22-28-94(118)119)85(107-78)41-83-62(20-26-92(114)115)50(8)74(104-83)32-68-45(3)48(6)72(102-68)39-90(99)111-81/h31-36,40-42,58-60,70-72,103-105,109-111H,19-30,37-39H2,1-18H3,(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b73-31-,74-32-,75-33-,76-34-,77-35-,78-36-,82-40-,83-41-,87-42- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NYQGMKORVNYSLZ-DZGUDHBZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tetrapyrroles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Porphyrins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Porphyrins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Porfimer sodium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 60652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Enzymes
- General function:
- Involved in calcium ion binding
- Specific function:
- Binds LDL, the major cholesterol-carrying lipoprotein of plasma, and transports it into cells by endocytosis. In order to be internalized, the receptor-ligand complexes must first cluster into clathrin-coated pits. In case of HIV-1 infection, functions as a receptor for extracellular Tat in neurons, mediating its internalization in uninfected cells
- Gene Name:
- LDLR
- Uniprot ID:
- P01130
- Molecular weight:
- 95375.1
References
- Korbelik M: Low density lipoprotein receptor pathway in the delivery of Photofrin: how much is it relevant for selective accumulation of the photosensitizer in tumors? J Photochem Photobiol B. 1992 Jan;12(1):107-9. [PubMed:1531856 ]
- Tsukagoshi S: [Porfimer sodium (Photofrin-II)]. Gan To Kagaku Ryoho. 1995 Aug;22(9):1271-8. [PubMed:7661580 ]
- Maziere JC, Mora L, Biade S, Maziere C, Santus R: [Potentiation of the photocytotoxic effect of photofrin II: synergistic action of verapamil and lovastatin]. Bull Acad Natl Med. 1994 Jun;178(6):1177-88; discussion 1188-9. [PubMed:7994588 ]
- Candide C, Morliere P, Maziere JC, Goldstein S, Santus R, Dubertret L, Reyftmann JP, Polonovski J: In vitro interaction of the photoactive anticancer porphyrin derivative photofrin II with low density lipoprotein, and its delivery to cultured human fibroblasts. FEBS Lett. 1986 Oct 20;207(1):133-8. [PubMed:2945739 ]
- Maziere JC, Morliere P, Biade S, Santus R: [Antitumor photochemotherapy: biochemical bases, therapeutic uses and perspectives]. C R Seances Soc Biol Fil. 1992;186(1-2):88-106. [PubMed:1450993 ]